NP-MRD: Showing NP-Card for (9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde (NP0164249)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 23:05:40 UTC

Updated at

2022-09-02 23:05:40 UTC

NP-MRD ID

NP0164249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201052D          

 46 52  0  0  1  0            999 V2000
   -1.4222   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3327   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -0.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -2.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230   -1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782   -0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -3.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6689   -4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -5.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -5.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -5.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -3.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -4.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -4.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -5.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587   -5.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -4.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
    6.8751   -1.0830   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -0.1738   -1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    0.6411   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    1.6249   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    2.4189    0.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    3.1483    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    3.8850    2.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    2.4055    0.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8789    3.4431    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    3.6583    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    3.9038   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    4.0422   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    3.9398    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    3.7044    2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    3.5634    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    4.0581    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    3.0115    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    1.7282    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    0.8761   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141    1.3716   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790    2.6413   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437    3.4595   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    4.7641   -1.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842   -0.5530    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -1.6224    0.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5458   -1.6885    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.9367    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -3.3775    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -2.5165    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -2.9213    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -4.1490    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -1.2546    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -0.8347   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    0.3900   -0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.5645   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.6445    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    1.1086    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.3252   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.8702   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -1.2787   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -2.5030   -1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -3.2422   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -3.8805    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -3.9558    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -2.7482   -0.7328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -2.8358   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992   -1.5831   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192   -0.6259   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -1.8831   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955    1.8587   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    3.0377    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.9280   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    4.4256    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    3.1331    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    4.0638   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    4.2602   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    3.6002    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    3.3947    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    1.4141    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887    0.7170   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    2.9737   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    5.4447   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444   -0.8953   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267   -0.6680    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -2.1296    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -4.3271    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -4.9627    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -4.1685    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -4.2780    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.1689   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    1.2568    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -1.4777   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594   -2.6716   -3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -4.2021   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -3.4406   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -4.9145    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -3.5690    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -4.7954   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326   -4.1202    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -3.2190   -2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -1.8952   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -3.6184   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 24  1  0
 24 25  1  0
 25 45  1  0
 45 46  1  0
 45 44  1  0
 44 43  1  0
 43 27  1  0
 27 26  2  0
 26 33  1  0
 33 34  1  0
 33 32  2  0
 32 29  1  0
 29 30  1  0
 30 31  1  0
 29 28  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 13 14  1  0
 14 15  2  0
 38  3  1  0
 37  8  1  0
 15 10  1  0
 22 17  1  0
 26 25  1  0
 40 35  1  0
 28 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
  8 52  1  6
  9 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 18 59  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  1
 46 80  1  0
 46 81  1  0
 46 82  1  0
 44 78  1  0
 44 79  1  0
 43 76  1  0
 43 77  1  0
 34 70  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 28 66  1  0
 36 71  1  0
 39 72  1  0
 42 73  1  0
 42 74  1  0
 42 75  1  0
 20 60  1  0
 21 61  1  0
 23 62  1  0
 14 57  1  0
 15 58  1  0
M  END


  Mrv1652309032201052D          

 46 52  0  0  1  0            999 V2000
   -1.4222   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3327   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -0.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -2.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230   -1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782   -0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -3.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6689   -4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -5.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -5.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -5.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -3.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -4.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -4.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -5.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587   -5.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -4.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CN(C=O)[C@@H]2CC3=CC=C(OC4=CC(C[C@H]5N(C)CCC6=C5C(O)=C(C(OC)=C6)C5=CC2=C1C=C5OC)=CC=C4O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O7/c1-38-12-11-23-16-33(44-3)36-27-17-25-26(18-31(27)43-2)34(45-4)19-39(20-40)28(25)13-21-5-8-24(9-6-21)46-32-15-22(7-10-30(32)41)14-29(38)35(23)37(36)42/h5-10,15-20,28-29,41-42H,11-14H2,1-4H3/t28-,29-/m1/s1

> <INCHI_KEY>
ANFCLBKOBMSSLU-FQLXRVMXSA-N

> <FORMULA>
C37H36N2O7

> <MOLECULAR_WEIGHT>
620.702

> <EXACT_MASS>
620.252251507

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.04347679358169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,22R)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2^{2,5}.2^{11,14}.1^{16,20}.0^{4,9}.0^{26,30}]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
3.675575100205107

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.70281348690471

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.57920665273953

> <JCHEM_PKA_STRONGEST_BASIC>
7.789890365403884

> <JCHEM_POLAR_SURFACE_AREA>
100.93

> <JCHEM_REFRACTIVITY>
176.56269999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,22R)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2^{2,5}.2^{11,14}.1^{16,20}.0^{4,9}.0^{26,30}]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.655  -6.005   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.556  -4.469   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.176  -3.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.105  -2.241   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.275  -1.546   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.339  -0.008   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.703   0.707   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.616  -2.367   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.488  -1.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.761  -0.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.592  -1.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.130  -1.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.941  -0.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.168   1.346   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.581   1.354   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.327  -0.851   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.664  -1.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.088  -3.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.987  -4.555   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.540  -4.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.176  -2.958   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.249  -1.694   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.906  -0.302   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.243  -5.970   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.389  -7.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.849  -7.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.574  -9.419   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.104  -9.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.874  -9.039   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.457  -9.642   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.270 -11.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.049  -7.482   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.544  -6.952   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.752  -5.427   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.680  -6.589   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.777  -5.008   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.537  -3.997   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.119  -4.684   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.026  -6.259   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.223  -7.180   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.032  -8.708   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.387  -9.306   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.786 -10.410   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.256  -9.927   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       9.545  -8.407   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      11.008  -7.925   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   35                                                  
CONECT   33   32   26   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36    8   38                                                  
CONECT   38   37    3   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   27   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   25   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₆N₂O₇

Average Mass

620.7020 Da

Monoisotopic Mass

620.25225 Da

IUPAC Name

(9R,22R)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2^{2,5}.2^{11,14}.1^{16,20}.0^{4,9}.0^{26,30}]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CN(C=O)[C@@H]2CC3=CC=C(OC4=CC(C[C@H]5N(C)CCC6=C5C(O)=C(C(OC)=C6)C5=CC2=C1C=C5OC)=CC=C4O)C=C3

InChI Identifier

InChI=1S/C37H36N2O7/c1-38-12-11-23-16-33(44-3)36-27-17-25-26(18-31(27)43-2)34(45-4)19-39(20-40)28(25)13-21-5-8-24(9-6-21)46-32-15-22(7-10-30(32)41)14-29(38)35(23)37(36)42/h5-10,15-20,28-29,41-42H,11-14H2,1-4H3/t28-,29-/m1/s1

InChI Key

ANFCLBKOBMSSLU-FQLXRVMXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isopyrum thalictroides	LOTUS Database	35616633

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	4.91	ALOGPS
logP	3.68	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	7.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.56 m³·mol⁻¹	ChemAxon
Polarizability	67.04 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde (NP0164249)

MOL for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

3D MOL for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

3D SDF for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

3D-SDF for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

PDB for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

3D PDB for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

SMILES for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

INCHI for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

Structure for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)

3D Structure for NP0164249 ((9r,22r)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]pentatriaconta-1(29),2,4,6,11,13,16(31),17,19,26(30),27,32,34-tridecaene-8-carbaldehyde)