NP-MRD: Showing NP-Card for erythrophlesin F (NP0039636)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:00:37 UTC

Updated at

2021-06-30 00:13:05 UTC

NP-MRD ID

NP0039636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythrophlesin F

Provided By

JEOL Database JEOL Logo

Description

erythrophlesin F is found in Erythrophleum fordii. erythrophlesin F was first documented in 2010 (Du, D., et al.). Based on a literature review very few articles have been published on (5alpha,8beta,10beta,14alpha)-16-[[(5alpha,8beta,10beta,14alpha)-16-[(2-Hydroxyethyl)amino]-6,16-dioxo-7beta-hydroxy-19-norcassa-13(15)-ene-3beta-yl]oxy]-6,16-dioxo-7beta-hydroxycassa-13(15)-ene-19-oic acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100003D          

114119  0  0  0  0            999 V2000
   -0.8864  -11.4454   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266  -10.6572   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399  -11.1803   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944  -12.2325   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043  -10.3428   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9722  -10.9955    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311  -10.5346   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6838   -9.8155   -2.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4491   -8.3194   -2.0964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454   -7.9697   -1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9390   -8.2887   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -6.4236   -0.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2762   -5.4903   -2.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3457   -4.0113   -1.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2254   -3.6654   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.7440   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.8912   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -2.0579   -3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.8865   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.0760   -2.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3940    0.7187   -2.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3659    1.5174   -1.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0772    2.3679   -0.9334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    1.6674    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    3.8208   -0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2648    3.8207    0.8920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7039    5.2262    1.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5041    6.1359    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    6.8107    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    6.7459    3.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    5.7431    4.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.9207    4.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    8.1120    5.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6383    7.2446    6.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1817    5.9284    6.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    6.2283    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4303    7.0520   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    4.7982   -0.3448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5492    4.8283   -1.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7330    5.5939   -1.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    3.4058   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    3.0756   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.4870   -2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0802    1.1268   -2.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4346    1.3346   -4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -4.4869    0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -4.0427    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -6.0112    0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946   -6.8662    1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1800   -6.5699    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -8.3617    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -9.1320    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -8.8026    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8922  -11.5437   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648  -12.4289   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011  -10.9305   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312  -12.0221    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647  -10.4382    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141  -11.0656    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345  -10.1578   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181  -11.5988   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -9.9617   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731  -10.2619   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -7.8802   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -7.8745   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -7.6671   -2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -8.1387   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -9.3156   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -6.2572   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -5.7078   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -5.6504   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.7934   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -3.4187   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -2.5742   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.4633   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.3776   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.0557   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    0.8285   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    2.1585   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.6914   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    1.4921    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    2.2515    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    4.2250   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    3.4047    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    3.1891    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    5.6269    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    5.1650    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    7.4422    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    8.7184    4.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    9.1699    6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    7.9023    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    7.6824    7.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    7.1733    6.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    5.6298    6.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    6.7782    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    6.5231   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    7.9984   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    7.3069   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    4.4204    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    5.2827   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    5.0624   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    3.0180   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.7380   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7014   -4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    2.0535   -4.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3923   -4.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -4.2714    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -4.3804    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -4.4334    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -2.9503    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -6.1952   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -6.6550    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -7.4069    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -8.4494    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
  7  5  1  0  0  0  0
 15 16  2  0  0  0  0
 10 12  1  0  0  0  0
 16 17  1  0  0  0  0
 53 51  1  0  0  0  0
 17 19  1  0  0  0  0
 51 49  1  0  0  0  0
 17 18  2  0  0  0  0
 49 48  1  0  0  0  0
 49 50  1  0  0  0  0
 12 48  1  0  0  0  0
 10 11  1  6  0  0  0
  5 53  1  0  0  0  0
 23 43  1  0  0  0  0
 29 30  1  0  0  0  0
 23 25  1  0  0  0  0
 43 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 38  1  0  0  0  0
 21 20  1  0  0  0  0
 28 29  2  0  0  0  0
 21 22  1  0  0  0  0
 20 44  1  0  0  0  0
 44 43  1  0  0  0  0
 23 22  1  0  0  0  0
 25 38  1  0  0  0  0
 20 19  1  0  0  0  0
 33 32  1  0  0  0  0
 32 30  1  0  0  0  0
 28 36  1  0  0  0  0
 25 26  1  0  0  0  0
 38 36  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 48111  1  6  0  0  0
 25 83  1  6  0  0  0
 10  9  1  0  0  0  0
 36 37  1  0  0  0  0
  5  3  1  6  0  0  0
 23 24  1  1  0  0  0
 10 53  1  0  0  0  0
 44 45  1  0  0  0  0
  5  6  1  0  0  0  0
 38 99  1  1  0  0  0
 30 31  2  0  0  0  0
 53114  1  1  0  0  0
 33 34  1  0  0  0  0
  8  7  1  0  0  0  0
 34 35  1  0  0  0  0
 46 47  1  0  0  0  0
 41 42  2  0  0  0  0
  8  9  1  0  0  0  0
 39 40  1  0  0  0  0
 51 52  2  0  0  0  0
 43102  1  6  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
 48 46  1  0  0  0  0
  2  1  1  0  0  0  0
 46 15  1  0  0  0  0
  3  4  2  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
 49112  1  1  0  0  0
 12 69  1  1  0  0  0
 46107  1  1  0  0  0
 14 72  1  0  0  0  0
 14 73  1  0  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 16 74  1  0  0  0  0
 50113  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
 47108  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 29 88  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 32 89  1  0  0  0  0
 36 95  1  1  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 39100  1  6  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 20 75  1  6  0  0  0
 44103  1  1  0  0  0
 22 78  1  0  0  0  0
 22 79  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 45106  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 94  1  0  0  0  0
 40101  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
M  END

     RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
   -0.8864  -11.4454   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266  -10.6572   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399  -11.1803   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944  -12.2325   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043  -10.3428   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9722  -10.9955    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311  -10.5346   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -9.8155   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -8.3194   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -7.9697   -1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9390   -8.2887   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -6.4236   -0.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2762   -5.4903   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -4.0113   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -3.6654   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.7440   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.8912   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -2.0579   -3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.8865   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.0760   -2.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3940    0.7187   -2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    1.5174   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    2.3679   -0.9334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    1.6674    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    3.8208   -0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2648    3.8207    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    5.2262    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    6.1359    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    6.8107    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    6.7459    3.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    5.7431    4.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.9207    4.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    8.1120    5.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    7.2446    6.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    5.9284    6.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    6.2283    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4303    7.0520   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    4.7982   -0.3448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5492    4.8283   -1.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7330    5.5939   -1.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    3.4058   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    3.0756   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.4870   -2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0802    1.1268   -2.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4346    1.3346   -4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -4.4869    0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -4.0427    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -6.0112    0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946   -6.8662    1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1800   -6.5699    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -8.3617    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -9.1320    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -8.8026    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8922  -11.5437   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648  -12.4289   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011  -10.9305   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312  -12.0221    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647  -10.4382    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141  -11.0656    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345  -10.1578   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181  -11.5988   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -9.9617   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731  -10.2619   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -7.8802   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -7.8745   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -7.6671   -2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -8.1387   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -9.3156   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -6.2572   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -5.7078   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -5.6504   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.7934   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -3.4187   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -2.5742   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.4633   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.3776   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.0557   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    0.8285   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    2.1585   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.6914   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    1.4921    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    2.2515    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    4.2250   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    3.4047    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    3.1891    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    5.6269    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    5.1650    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    7.4422    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    8.7184    4.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    9.1699    6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    7.9023    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    7.6824    7.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    7.1733    6.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    5.6298    6.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    6.7782    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    6.5231   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    7.9984   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    7.3069   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    4.4204    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    5.2827   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    5.0624   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    3.0180   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.7380   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7014   -4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    2.0535   -4.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3923   -4.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -4.2714    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -4.3804    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -4.4334    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -2.9503    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -6.1952   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -6.6550    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -7.4069    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -8.4494    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
  7  5  1  0
 15 16  2  0
 10 12  1  0
 16 17  1  0
 53 51  1  0
 17 19  1  0
 51 49  1  0
 17 18  2  0
 49 48  1  0
 49 50  1  0
 12 48  1  0
 10 11  1  6
  5 53  1  0
 23 43  1  0
 29 30  1  0
 23 25  1  0
 43 41  1  0
 41 39  1  0
 39 38  1  0
 21 20  1  0
 28 29  2  0
 21 22  1  0
 20 44  1  0
 44 43  1  0
 23 22  1  0
 25 38  1  0
 20 19  1  0
 33 32  1  0
 32 30  1  0
 28 36  1  0
 25 26  1  0
 38 36  1  0
 28 27  1  0
 27 26  1  0
 48111  1  6
 25 83  1  6
 10  9  1  0
 36 37  1  0
  5  3  1  6
 23 24  1  1
 10 53  1  0
 44 45  1  0
  5  6  1  0
 38 99  1  1
 30 31  2  0
 53114  1  1
 33 34  1  0
  8  7  1  0
 34 35  1  0
 46 47  1  0
 41 42  2  0
  8  9  1  0
 39 40  1  0
 51 52  2  0
 43102  1  6
 12 13  1  0
  3  2  1  0
 48 46  1  0
  2  1  1  0
 46 15  1  0
  3  4  2  0
  8 62  1  0
  8 63  1  0
  7 60  1  0
  7 61  1  0
  9 64  1  0
  9 65  1  0
 49112  1  1
 12 69  1  1
 46107  1  1
 14 72  1  0
 14 73  1  0
 13 70  1  0
 13 71  1  0
 16 74  1  0
 50113  1  0
 11 66  1  0
 11 67  1  0
 11 68  1  0
  6 57  1  0
  6 58  1  0
  6 59  1  0
 47108  1  0
 47109  1  0
 47110  1  0
 29 88  1  0
 33 90  1  0
 33 91  1  0
 32 89  1  0
 36 95  1  1
 27 86  1  0
 27 87  1  0
 26 84  1  0
 26 85  1  0
 39100  1  6
 21 76  1  0
 21 77  1  0
 20 75  1  6
 44103  1  1
 22 78  1  0
 22 79  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 40101  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
M  END


  Mrv1652306212100003D          

114119  0  0  0  0            999 V2000
   -0.8864  -11.4454   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266  -10.6572   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399  -11.1803   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944  -12.2325   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043  -10.3428   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9722  -10.9955    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311  -10.5346   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6838   -9.8155   -2.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4491   -8.3194   -2.0964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454   -7.9697   -1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9390   -8.2887   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -6.4236   -0.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2762   -5.4903   -2.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3457   -4.0113   -1.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2254   -3.6654   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.7440   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.8912   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -2.0579   -3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.8865   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.0760   -2.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3940    0.7187   -2.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3659    1.5174   -1.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0772    2.3679   -0.9334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    1.6674    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    3.8208   -0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2648    3.8207    0.8920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7039    5.2262    1.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5041    6.1359    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    6.8107    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    6.7459    3.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    5.7431    4.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.9207    4.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    8.1120    5.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6383    7.2446    6.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1817    5.9284    6.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    6.2283    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4303    7.0520   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    4.7982   -0.3448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5492    4.8283   -1.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7330    5.5939   -1.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    3.4058   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    3.0756   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.4870   -2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0802    1.1268   -2.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4346    1.3346   -4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -4.4869    0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -4.0427    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -6.0112    0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946   -6.8662    1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1800   -6.5699    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -8.3617    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -9.1320    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -8.8026    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8922  -11.5437   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648  -12.4289   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011  -10.9305   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312  -12.0221    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647  -10.4382    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141  -11.0656    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345  -10.1578   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181  -11.5988   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -9.9617   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731  -10.2619   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -7.8802   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -7.8745   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -7.6671   -2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -8.1387   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -9.3156   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -6.2572   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -5.7078   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -5.6504   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.7934   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -3.4187   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -2.5742   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.4633   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.3776   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.0557   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    0.8285   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    2.1585   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.6914   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    1.4921    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    2.2515    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    4.2250   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    3.4047    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    3.1891    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    5.6269    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    5.1650    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    7.4422    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    8.7184    4.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    9.1699    6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    7.9023    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    7.6824    7.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    7.1733    6.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    5.6298    6.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    6.7782    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    6.5231   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    7.9984   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    7.3069   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    4.4204    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    5.2827   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    5.0624   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    3.0180   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.7380   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7014   -4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    2.0535   -4.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3923   -4.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -4.2714    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -4.3804    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -4.4334    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -2.9503    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -6.1952   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -6.6550    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -7.4069    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -8.4494    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
  7  5  1  0  0  0  0
 15 16  2  0  0  0  0
 10 12  1  0  0  0  0
 16 17  1  0  0  0  0
 53 51  1  0  0  0  0
 17 19  1  0  0  0  0
 51 49  1  0  0  0  0
 17 18  2  0  0  0  0
 49 48  1  0  0  0  0
 49 50  1  0  0  0  0
 12 48  1  0  0  0  0
 10 11  1  6  0  0  0
  5 53  1  0  0  0  0
 23 43  1  0  0  0  0
 29 30  1  0  0  0  0
 23 25  1  0  0  0  0
 43 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 38  1  0  0  0  0
 21 20  1  0  0  0  0
 28 29  2  0  0  0  0
 21 22  1  0  0  0  0
 20 44  1  0  0  0  0
 44 43  1  0  0  0  0
 23 22  1  0  0  0  0
 25 38  1  0  0  0  0
 20 19  1  0  0  0  0
 33 32  1  0  0  0  0
 32 30  1  0  0  0  0
 28 36  1  0  0  0  0
 25 26  1  0  0  0  0
 38 36  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 48111  1  6  0  0  0
 25 83  1  6  0  0  0
 10  9  1  0  0  0  0
 36 37  1  0  0  0  0
  5  3  1  6  0  0  0
 23 24  1  1  0  0  0
 10 53  1  0  0  0  0
 44 45  1  0  0  0  0
  5  6  1  0  0  0  0
 38 99  1  1  0  0  0
 30 31  2  0  0  0  0
 53114  1  1  0  0  0
 33 34  1  0  0  0  0
  8  7  1  0  0  0  0
 34 35  1  0  0  0  0
 46 47  1  0  0  0  0
 41 42  2  0  0  0  0
  8  9  1  0  0  0  0
 39 40  1  0  0  0  0
 51 52  2  0  0  0  0
 43102  1  6  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
 48 46  1  0  0  0  0
  2  1  1  0  0  0  0
 46 15  1  0  0  0  0
  3  4  2  0  0  0  0
  8 62  1  0  0  0  0
  8 63  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
 49112  1  1  0  0  0
 12 69  1  1  0  0  0
 46107  1  1  0  0  0
 14 72  1  0  0  0  0
 14 73  1  0  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 16 74  1  0  0  0  0
 50113  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
 47108  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 29 88  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 32 89  1  0  0  0  0
 36 95  1  1  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 39100  1  6  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 20 75  1  6  0  0  0
 44103  1  1  0  0  0
 22 78  1  0  0  0  0
 22 79  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 45106  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 94  1  0  0  0  0
 40101  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H61NO10/c1-21-24(19-29(45)43-17-18-44)9-11-26-31(21)34(47)36(49)33-23(3)28(13-16-40(26,33)4)53-30(46)20-25-10-12-27-32(22(25)2)35(48)37(50)38-41(27,5)14-8-15-42(38,6)39(51)52-7/h19-23,26-28,31-35,38,44,47-48H,8-18H2,1-7H3,(H,43,45)/b24-19+,25-20+/t21-,22-,23+,26-,27-,28-,31-,32-,33+,34+,35+,38+,40+,41+,42-/m0/s1

> <INCHI_KEY>
KYDQMIMXEYSHJT-JKMOWSETSA-N

> <FORMULA>
C42H61NO10

> <MOLECULAR_WEIGHT>
739.947

> <EXACT_MASS>
739.429547168

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
82.98589105476984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.332395815999999

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.424665571479906

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.825283523970317

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08743518335165346

> <JCHEM_POLAR_SURFACE_AREA>
176.53

> <JCHEM_REFRACTIVITY>
197.86590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1H-phenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
   -0.8864  -11.4454   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266  -10.6572   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399  -11.1803   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944  -12.2325   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043  -10.3428   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9722  -10.9955    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311  -10.5346   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -9.8155   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -8.3194   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -7.9697   -1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9390   -8.2887   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -6.4236   -0.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2762   -5.4903   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -4.0113   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -3.6654   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.7440   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.8912   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -2.0579   -3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.8865   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.0760   -2.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3940    0.7187   -2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    1.5174   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    2.3679   -0.9334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    1.6674    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    3.8208   -0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2648    3.8207    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    5.2262    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    6.1359    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    6.8107    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    6.7459    3.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    5.7431    4.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.9207    4.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    8.1120    5.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    7.2446    6.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    5.9284    6.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    6.2283    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4303    7.0520   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    4.7982   -0.3448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5492    4.8283   -1.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7330    5.5939   -1.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    3.4058   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    3.0756   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.4870   -2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0802    1.1268   -2.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4346    1.3346   -4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -4.4869    0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -4.0427    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -6.0112    0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946   -6.8662    1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1800   -6.5699    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -8.3617    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -9.1320    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -8.8026    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8922  -11.5437   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648  -12.4289   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011  -10.9305   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312  -12.0221    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647  -10.4382    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141  -11.0656    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345  -10.1578   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181  -11.5988   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -9.9617   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731  -10.2619   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -7.8802   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -7.8745   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -7.6671   -2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -8.1387   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -9.3156   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -6.2572   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -5.7078   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -5.6504   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.7934   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -3.4187   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -2.5742   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.4633   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.3776   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.0557   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    0.8285   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    2.1585   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.6914   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    1.4921    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    2.2515    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    4.2250   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    3.4047    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    3.1891    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    5.6269    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    5.1650    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    7.4422    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    8.7184    4.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    9.1699    6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    7.9023    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    7.6824    7.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    7.1733    6.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    5.6298    6.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    6.7782    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    6.5231   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    7.9984   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    7.3069   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    4.4204    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    5.2827   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    5.0624   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    3.0180   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.7380   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7014   -4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    2.0535   -4.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3923   -4.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -4.2714    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -4.3804    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -4.4334    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -2.9503    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -6.1952   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -6.6550    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -7.4069    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -8.4494    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
  7  5  1  0
 15 16  2  0
 10 12  1  0
 16 17  1  0
 53 51  1  0
 17 19  1  0
 51 49  1  0
 17 18  2  0
 49 48  1  0
 49 50  1  0
 12 48  1  0
 10 11  1  6
  5 53  1  0
 23 43  1  0
 29 30  1  0
 23 25  1  0
 43 41  1  0
 41 39  1  0
 39 38  1  0
 21 20  1  0
 28 29  2  0
 21 22  1  0
 20 44  1  0
 44 43  1  0
 23 22  1  0
 25 38  1  0
 20 19  1  0
 33 32  1  0
 32 30  1  0
 28 36  1  0
 25 26  1  0
 38 36  1  0
 28 27  1  0
 27 26  1  0
 48111  1  6
 25 83  1  6
 10  9  1  0
 36 37  1  0
  5  3  1  6
 23 24  1  1
 10 53  1  0
 44 45  1  0
  5  6  1  0
 38 99  1  1
 30 31  2  0
 53114  1  1
 33 34  1  0
  8  7  1  0
 34 35  1  0
 46 47  1  0
 41 42  2  0
  8  9  1  0
 39 40  1  0
 51 52  2  0
 43102  1  6
 12 13  1  0
  3  2  1  0
 48 46  1  0
  2  1  1  0
 46 15  1  0
  3  4  2  0
  8 62  1  0
  8 63  1  0
  7 60  1  0
  7 61  1  0
  9 64  1  0
  9 65  1  0
 49112  1  1
 12 69  1  1
 46107  1  1
 14 72  1  0
 14 73  1  0
 13 70  1  0
 13 71  1  0
 16 74  1  0
 50113  1  0
 11 66  1  0
 11 67  1  0
 11 68  1  0
  6 57  1  0
  6 58  1  0
  6 59  1  0
 47108  1  0
 47109  1  0
 47110  1  0
 29 88  1  0
 33 90  1  0
 33 91  1  0
 32 89  1  0
 36 95  1  1
 27 86  1  0
 27 87  1  0
 26 84  1  0
 26 85  1  0
 39100  1  6
 21 76  1  0
 21 77  1  0
 20 75  1  6
 44103  1  1
 22 78  1  0
 22 79  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 40101  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.886 -11.445  -0.694  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.227 -10.657  -0.270  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.440 -11.180  -0.566  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.594 -12.232  -1.177  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.604 -10.343  -0.010  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.972 -10.995   1.343  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.831 -10.535  -0.946  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.684  -9.816  -2.281  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.449  -8.319  -2.096  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.245  -7.970  -1.175  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.939  -8.289  -1.939  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.312  -6.424  -0.809  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.276  -5.490  -2.045  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.346  -4.011  -1.672  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.225  -3.665  -0.726  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.263  -2.744  -0.932  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.083  -1.891  -2.132  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.592  -2.058  -3.225  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.765  -0.887  -1.787  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.055   0.076  -2.821  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.394   0.719  -2.472  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.366   1.517  -1.165  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.077   2.368  -0.933  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.200   1.667   0.140  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.484   3.821  -0.446  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.265   3.821   0.892  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.704   5.226   1.300  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.504   6.136   1.401  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.117   6.811   2.503  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.768   6.746   3.836  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.312   5.743   4.277  0.00  0.00           O+0
HETATM   32  N   UNK     0      -1.658   7.921   4.535  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.265   8.112   5.845  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.638   7.245   6.942  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.182   5.928   6.955  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.683   6.228   0.120  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.430   7.052  -0.937  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.271   4.798  -0.345  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.549   4.828  -1.641  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.733   5.594  -1.439  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.894   3.406  -2.072  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.062   3.076  -2.273  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.305   2.487  -2.280  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.080   1.127  -2.923  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.435   1.335  -4.406  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.232  -4.487   0.557  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.390  -4.043   1.462  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.217  -6.011   0.219  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.295  -6.866   1.488  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.180  -6.570   2.326  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.337  -8.362   1.181  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.655  -9.132   1.859  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.378  -8.803   0.149  0.00  0.00           C+0
HETATM   54  H   UNK     0      -0.892 -11.544  -1.784  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.865 -12.429  -0.214  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.801 -10.931  -0.388  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.331 -12.022   1.199  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.765 -10.438   1.855  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.114 -11.066   2.018  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.734 -10.158  -0.446  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.018 -11.599  -1.138  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.598  -9.962  -2.868  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.873 -10.262  -2.866  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.365  -7.880  -1.679  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.317  -7.875  -3.090  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.827  -7.667  -2.832  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.051  -8.139  -1.319  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.913  -9.316  -2.309  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.287  -6.257  -0.326  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.119  -5.708  -2.709  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.361  -5.650  -2.624  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.309  -3.793  -1.195  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.336  -3.419  -2.588  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.486  -2.574  -0.163  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.187  -0.463  -3.768  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.705   1.378  -3.293  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.166  -0.056  -2.383  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.518   0.829  -0.324  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.256   2.159  -1.179  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.161   0.691  -0.189  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.759   1.492   1.065  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.687   2.252   0.399  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.162   4.225  -1.212  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.646   3.405   1.696  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.156   3.189   0.820  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.401   5.627   0.555  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.277   5.165   2.227  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.235   7.442   2.462  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.217   8.718   4.097  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.128   9.170   6.090  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.336   7.902   5.750  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.852   7.682   7.922  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.552   7.173   6.827  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.243   5.630   6.020  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.243   6.778   0.337  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.297   6.523  -1.345  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.786   7.998  -0.514  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.771   7.307  -1.773  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.393   4.420   0.447  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.004   5.283  -2.469  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.470   5.062  -1.809  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.949   3.018  -2.997  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.981   0.738  -2.431  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.429   1.701  -4.972  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.250   2.054  -4.531  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.760   0.392  -4.860  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.309  -4.271   1.115  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.362  -4.380   1.091  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.265  -4.433   2.478  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.424  -2.950   1.547  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.238  -6.195  -0.245  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.204  -6.655   2.061  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.045  -7.407   2.784  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.316  -8.449   0.614  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7   53    3    6                                             
CONECT    6    5   57   58   59                                             
CONECT    7    5    8   60   61                                             
CONECT    8    7    9   62   63                                             
CONECT    9   10    8   64   65                                             
CONECT   10   12   11    9   53                                             
CONECT   11   10   66   67   68                                             
CONECT   12   10   48   13   69                                             
CONECT   13   14   12   70   71                                             
CONECT   14   15   13   72   73                                             
CONECT   15   14   16   46                                                  
CONECT   16   15   17   74                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   21   44   19   75                                             
CONECT   21   20   22   76   77                                             
CONECT   22   21   23   78   79                                             
CONECT   23   43   25   22   24                                             
CONECT   24   23   80   81   82                                             
CONECT   25   23   38   26   83                                             
CONECT   26   25   27   84   85                                             
CONECT   27   28   26   86   87                                             
CONECT   28   29   36   27                                                  
CONECT   29   30   28   88                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   33   30   89                                                  
CONECT   33   32   34   90   91                                             
CONECT   34   33   35   92   93                                             
CONECT   35   34   94                                                       
CONECT   36   28   38   37   95                                             
CONECT   37   36   96   97   98                                             
CONECT   38   39   25   36   99                                             
CONECT   39   41   38   40  100                                             
CONECT   40   39  101                                                       
CONECT   41   43   39   42                                                  
CONECT   42   41                                                            
CONECT   43   23   41   44  102                                             
CONECT   44   20   43   45  103                                             
CONECT   45   44  104  105  106                                             
CONECT   46   47   48   15  107                                             
CONECT   47   46  108  109  110                                             
CONECT   48   49   12  111   46                                             
CONECT   49   51   48   50  112                                             
CONECT   50   49  113                                                       
CONECT   51   53   49   52                                                  
CONECT   52   51                                                            
CONECT   53   51    5   10  114                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   53                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  238    0
END

RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
   -0.8864  -11.4454   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266  -10.6572   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399  -11.1803   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944  -12.2325   -1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043  -10.3428   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9722  -10.9955    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311  -10.5346   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -9.8155   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -8.3194   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -7.9697   -1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9390   -8.2887   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -6.4236   -0.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2762   -5.4903   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -4.0113   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -3.6654   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -2.7440   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.8912   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -2.0579   -3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.8865   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.0760   -2.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3940    0.7187   -2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    1.5174   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    2.3679   -0.9334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    1.6674    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    3.8208   -0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2648    3.8207    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    5.2262    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    6.1359    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169    6.8107    2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    6.7459    3.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    5.7431    4.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.9207    4.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    8.1120    5.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    7.2446    6.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    5.9284    6.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    6.2283    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4303    7.0520   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    4.7982   -0.3448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5492    4.8283   -1.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7330    5.5939   -1.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    3.4058   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    3.0756   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.4870   -2.2796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0802    1.1268   -2.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4346    1.3346   -4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -4.4869    0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -4.0427    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -6.0112    0.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946   -6.8662    1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1800   -6.5699    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -8.3617    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -9.1320    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -8.8026    0.1494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8922  -11.5437   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648  -12.4289   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011  -10.9305   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312  -12.0221    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647  -10.4382    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141  -11.0656    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345  -10.1578   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181  -11.5988   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -9.9617   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731  -10.2619   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -7.8802   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -7.8745   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -7.6671   -2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -8.1387   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -9.3156   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -6.2572   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -5.7078   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -5.6504   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.7934   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -3.4187   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -2.5742   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.4633   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.3776   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.0557   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    0.8285   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    2.1585   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.6914   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    1.4921    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    2.2515    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    4.2250   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    3.4047    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    3.1891    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    5.6269    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    5.1650    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    7.4422    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    8.7184    4.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    9.1699    6.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    7.9023    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    7.6824    7.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    7.1733    6.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    5.6298    6.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    6.7782    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    6.5231   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    7.9984   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    7.3069   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    4.4204    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    5.2827   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    5.0624   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    3.0180   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.7380   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7014   -4.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    2.0535   -4.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3923   -4.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -4.2714    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -4.3804    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -4.4334    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -2.9503    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -6.1952   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -6.6550    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -7.4069    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -8.4494    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
  7  5  1  0
 15 16  2  0
 10 12  1  0
 16 17  1  0
 53 51  1  0
 17 19  1  0
 51 49  1  0
 17 18  2  0
 49 48  1  0
 49 50  1  0
 12 48  1  0
 10 11  1  6
  5 53  1  0
 23 43  1  0
 29 30  1  0
 23 25  1  0
 43 41  1  0
 41 39  1  0
 39 38  1  0
 21 20  1  0
 28 29  2  0
 21 22  1  0
 20 44  1  0
 44 43  1  0
 23 22  1  0
 25 38  1  0
 20 19  1  0
 33 32  1  0
 32 30  1  0
 28 36  1  0
 25 26  1  0
 38 36  1  0
 28 27  1  0
 27 26  1  0
 48111  1  6
 25 83  1  6
 10  9  1  0
 36 37  1  0
  5  3  1  6
 23 24  1  1
 10 53  1  0
 44 45  1  0
  5  6  1  0
 38 99  1  1
 30 31  2  0
 53114  1  1
 33 34  1  0
  8  7  1  0
 34 35  1  0
 46 47  1  0
 41 42  2  0
  8  9  1  0
 39 40  1  0
 51 52  2  0
 43102  1  6
 12 13  1  0
  3  2  1  0
 48 46  1  0
  2  1  1  0
 46 15  1  0
  3  4  2  0
  8 62  1  0
  8 63  1  0
  7 60  1  0
  7 61  1  0
  9 64  1  0
  9 65  1  0
 49112  1  1
 12 69  1  1
 46107  1  1
 14 72  1  0
 14 73  1  0
 13 70  1  0
 13 71  1  0
 16 74  1  0
 50113  1  0
 11 66  1  0
 11 67  1  0
 11 68  1  0
  6 57  1  0
  6 58  1  0
  6 59  1  0
 47108  1  0
 47109  1  0
 47110  1  0
 29 88  1  0
 33 90  1  0
 33 91  1  0
 32 89  1  0
 36 95  1  1
 27 86  1  0
 27 87  1  0
 26 84  1  0
 26 85  1  0
 39100  1  6
 21 76  1  0
 21 77  1  0
 20 75  1  6
 44103  1  1
 22 78  1  0
 22 79  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 40101  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
M  END

View in JSmol

Synonyms

Value	Source
(5a,8b,10b,14a)-16-[[(5a,8b,10b,14a)-16-[(2-Hydroxyethyl)amino]-6,16-dioxo-7b-hydroxy-19-norcassa-13(15)-ene-3b-yl]oxy]-6,16-dioxo-7b-hydroxycassa-13(15)-ene-19-Oate methyl ester	Generator
(5a,8b,10b,14a)-16-[[(5a,8b,10b,14a)-16-[(2-Hydroxyethyl)amino]-6,16-dioxo-7b-hydroxy-19-norcassa-13(15)-ene-3b-yl]oxy]-6,16-dioxo-7b-hydroxycassa-13(15)-ene-19-Oic acid methyl ester	Generator
(5alpha,8beta,10beta,14alpha)-16-[[(5alpha,8beta,10beta,14alpha)-16-[(2-Hydroxyethyl)amino]-6,16-dioxo-7beta-hydroxy-19-norcassa-13(15)-ene-3beta-yl]oxy]-6,16-dioxo-7beta-hydroxycassa-13(15)-ene-19-Oate methyl ester	Generator
(5Α,8β,10β,14α)-16-[[(5α,8β,10β,14α)-16-[(2-hydroxyethyl)amino]-6,16-dioxo-7β-hydroxy-19-norcassa-13(15)-ene-3β-yl]oxy]-6,16-dioxo-7β-hydroxycassa-13(15)-ene-19-Oate methyl ester	Generator
(5Α,8β,10β,14α)-16-[[(5α,8β,10β,14α)-16-[(2-hydroxyethyl)amino]-6,16-dioxo-7β-hydroxy-19-norcassa-13(15)-ene-3β-yl]oxy]-6,16-dioxo-7β-hydroxycassa-13(15)-ene-19-Oic acid methyl ester	Generator

Chemical Formula

C₄₂H₆₁NO₁₀

Average Mass

739.9470 Da

Monoisotopic Mass

739.42955 Da

IUPAC Name

methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

Traditional Name

methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1H-phenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H61NO10/c1-21-24(19-29(45)43-17-18-44)9-11-26-31(21)34(47)36(49)33-23(3)28(13-16-40(26,33)4)53-30(46)20-25-10-12-27-32(22(25)2)35(48)37(50)38-41(27,5)14-8-15-42(38,6)39(51)52-7/h19-23,26-28,31-35,38,44,47-48H,8-18H2,1-7H3,(H,43,45)/b24-19+,25-20+/t21-,22-,23+,26-,27-,28-,31-,32-,33+,34+,35+,38+,40+,41+,42-/m0/s1

InChI Key

KYDQMIMXEYSHJT-JKMOWSETSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erythrophleum fordii	JEOL database	Du, D., et al, Phytochem. 71, 1749 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.2	ALOGPS
logP	4.33	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-0.087	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	197.87 m³·mol⁻¹	ChemAxon
Polarizability	82.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49780035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Du, D., et al. (2010). Du, D., et al, Phytochem. 71, 1749 (2010). Phytochem..

Showing NP-Card for erythrophlesin F (NP0039636)

MOL for NP0039636 (erythrophlesin F)

3D MOL for NP0039636 (erythrophlesin F)

3D SDF for NP0039636 (erythrophlesin F)

3D-SDF for NP0039636 (erythrophlesin F)

PDB for NP0039636 (erythrophlesin F)

3D PDB for NP0039636 (erythrophlesin F)

SMILES for NP0039636 (erythrophlesin F)

INCHI for NP0039636 (erythrophlesin F)

Structure for NP0039636 (erythrophlesin F)

3D Structure for NP0039636 (erythrophlesin F)