NP-MRD: Showing NP-Card for Tolypomycin Y (NP0021556)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:50:56 UTC

Updated at

2021-07-15 17:36:40 UTC

NP-MRD ID

NP0021556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tolypomycin Y

Provided By

NPAtlas

Description

Tolypomycin Y is found in Streptomyces. Based on a literature review very few articles have been published on (7S,9Z,11R,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17,24-tetrahydroxy-28-{[(2S,3R,6S)-6-hydroxy-2-methyloxan-3-yl]imino}-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,30-trioxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]Hentriaconta-1(29),2,4,9,22,24,26-heptaen-13-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

113118  0  0  0  0            999 V2000
   -2.1023   -3.7723   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -3.6534   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.0674    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7295   -4.1229    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -4.4146    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -4.4728   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -4.6997   -0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2144   -5.8355   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -4.7264   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -3.4214   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0929   -3.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -4.0821   -4.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.7824   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.3760   -4.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.8204   -2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.1712   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -2.5150   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -3.3425   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -3.3879   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.0900   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.0441    0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.1799    1.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -0.9698    1.5305 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7081   -0.6557    2.7088 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6352    0.7447    3.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4253    1.5509    2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.2811    3.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.5522    2.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1482    1.3790    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.2710   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.6104   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    2.9443   -1.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    4.1682   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    4.7867   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    4.7899   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    5.5702   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    4.6816    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    4.1784    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    3.0785    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    4.9051    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7025    5.8029    1.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4934    4.6759    0.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9557    3.6090    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0917    3.1636    2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    2.5249    1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9160    3.1291    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.3606    0.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1609    1.4816   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    0.1542    1.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1845   -0.1560    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.0256    0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9750   -1.6970    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.7721   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -2.4775   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -1.2394   -1.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.9392    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4478   -1.1829    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.5130   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.5253   -3.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -4.2361   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -2.7930   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -4.4132   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.8133   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.6169    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.5632    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -6.7087   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -5.6631    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -6.0600   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -5.0774   -4.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -4.1176   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -3.9646   -4.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.9864   -5.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    1.0640    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.1853    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.8791    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -1.3850    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -0.8567    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    0.7353    4.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.0000    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.4047    3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    2.3909    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8874    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.5935    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.8946   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    3.2099   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    4.9615   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    6.5493   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    5.7395   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    4.9729    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    5.4181   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    5.5816    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    6.8473    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    5.1370    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    4.1953    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    2.7872    3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    2.1180    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530    2.5396    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    3.2827   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    4.1407    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.9116   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.3376   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.3233    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.3653    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    0.2281    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -1.2573    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.6543   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -2.7592   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919   -1.7981   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -3.3706   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -2.3772    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0624    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.1841    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -1.7184    0.9875 H   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 31 58  1  0  0  0  0
 58 59  2  0  0  0  0
 56  3  1  0  0  0  0
 18  7  1  0  0  0  0
 28 22  1  0  0  0  0
 42 40  1  0  0  0  0
 17 10  1  0  0  0  0
 58 15  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  3 63  1  6  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 14 72  1  0  0  0  0
 22 73  1  6  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 78  1  1  0  0  0
 26 79  1  0  0  0  0
 28 80  1  1  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 32 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 40 90  1  6  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  6  0  0  0
 43 94  1  1  0  0  0
 44 95  1  0  0  0  0
 45 96  1  1  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 46 99  1  0  0  0  0
 47100  1  6  0  0  0
 48101  1  0  0  0  0
 49102  1  1  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
 50105  1  0  0  0  0
 51106  1  6  0  0  0
 54107  1  0  0  0  0
 54108  1  0  0  0  0
 54109  1  0  0  0  0
 56110  1  1  0  0  0
 57111  1  0  0  0  0
 57112  1  0  0  0  0
 57113  1  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -2.1023   -3.7723   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -3.6534   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.0674    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7295   -4.1229    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -4.4146    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -4.4728   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -4.6997   -0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2144   -5.8355   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -4.7264   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -3.4214   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0929   -3.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -4.0821   -4.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.7824   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.3760   -4.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.8204   -2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.1712   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -2.5150   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -3.3425   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -3.3879   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.0900   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.0441    0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.1799    1.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -0.9698    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -0.6557    2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.7447    3.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4253    1.5509    2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.2811    3.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.5522    2.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1482    1.3790    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.2710   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.6104   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    2.9443   -1.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    4.1682   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    4.7867   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    4.7899   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    5.5702   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    4.6816    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    4.1784    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    3.0785    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    4.9051    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7025    5.8029    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    4.6759    0.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9557    3.6090    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0917    3.1636    2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    2.5249    1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9160    3.1291    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.3606    0.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1609    1.4816   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    0.1542    1.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1845   -0.1560    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.0256    0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9750   -1.6970    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.7721   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -2.4775   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -1.2394   -1.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.9392    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4478   -1.1829    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.5130   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.5253   -3.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -4.2361   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -2.7930   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -4.4132   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.8133   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.6169    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.5632    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -6.7087   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -5.6631    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -6.0600   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -5.0774   -4.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -4.1176   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -3.9646   -4.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.9864   -5.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    1.0640    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.1853    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.8791    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -1.3850    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -0.8567    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    0.7353    4.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.0000    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.4047    3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    2.3909    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8874    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.5935    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.8946   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    3.2099   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    4.9615   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    6.5493   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    5.7395   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    4.9729    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    5.4181   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    5.5816    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    6.8473    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    5.1370    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    4.1953    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    2.7872    3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    2.1180    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530    2.5396    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    3.2827   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    4.1407    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.9116   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.3376   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.3233    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.3653    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    0.2281    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -1.2573    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.6543   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -2.7592   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919   -1.7981   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -3.3706   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -2.3772    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0624    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.1841    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -1.7184    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51 56  1  0
 56 57  1  0
 31 58  1  0
 58 59  2  0
 56  3  1  0
 18  7  1  0
 28 22  1  0
 42 40  1  0
 17 10  1  0
 58 15  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  6
  4 64  1  0
  5 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
 12 69  1  0
 12 70  1  0
 12 71  1  0
 14 72  1  0
 22 73  1  6
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  1
 26 79  1  0
 28 80  1  1
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 40 90  1  6
 41 91  1  0
 41 92  1  0
 42 93  1  6
 43 94  1  1
 44 95  1  0
 45 96  1  1
 46 97  1  0
 46 98  1  0
 46 99  1  0
 47100  1  6
 48101  1  0
 49102  1  1
 50103  1  0
 50104  1  0
 50105  1  0
 51106  1  6
 54107  1  0
 54108  1  0
 54109  1  0
 56110  1  1
 57111  1  0
 57112  1  0
 57113  1  0
M  END


  Mrv1652307042108003D          

113118  0  0  0  0            999 V2000
   -2.1023   -3.7723   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -3.6534   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.0674    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7295   -4.1229    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -4.4146    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -4.4728   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -4.6997   -0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2144   -5.8355   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -4.7264   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -3.4214   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0929   -3.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -4.0821   -4.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.7824   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.3760   -4.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.8204   -2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.1712   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -2.5150   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -3.3425   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -3.3879   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.0900   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.0441    0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.1799    1.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -0.9698    1.5305 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7081   -0.6557    2.7088 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6352    0.7447    3.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4253    1.5509    2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.2811    3.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.5522    2.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1482    1.3790    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.2710   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.6104   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    2.9443   -1.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    4.1682   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    4.7867   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    4.7899   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    5.5702   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    4.6816    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    4.1784    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    3.0785    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    4.9051    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7025    5.8029    1.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4934    4.6759    0.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9557    3.6090    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0917    3.1636    2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    2.5249    1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9160    3.1291    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.3606    0.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1609    1.4816   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    0.1542    1.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1845   -0.1560    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.0256    0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9750   -1.6970    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.7721   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -2.4775   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -1.2394   -1.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.9392    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4478   -1.1829    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.5130   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.5253   -3.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -4.2361   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -2.7930   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -4.4132   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.8133   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.6169    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.5632    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -6.7087   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -5.6631    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -6.0600   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -5.0774   -4.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -4.1176   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -3.9646   -4.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.9864   -5.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    1.0640    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.1853    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.8791    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -1.3850    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -0.8567    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    0.7353    4.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.0000    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.4047    3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    2.3909    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8874    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.5935    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.8946   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    3.2099   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    4.9615   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    6.5493   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    5.7395   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    4.9729    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    5.4181   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    5.5816    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    6.8473    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    5.1370    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    4.1953    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    2.7872    3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    2.1180    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530    2.5396    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    3.2827   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    4.1407    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.9116   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.3376   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.3233    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.3653    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    0.2281    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -1.2573    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.6543   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -2.7592   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919   -1.7981   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -3.3706   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -2.3772    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0624    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.1841    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -1.7184    0.9875 H   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 31 58  1  0  0  0  0
 58 59  2  0  0  0  0
 56  3  1  0  0  0  0
 18  7  1  0  0  0  0
 28 22  1  0  0  0  0
 42 40  1  0  0  0  0
 17 10  1  0  0  0  0
 58 15  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  3 63  1  6  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 14 72  1  0  0  0  0
 22 73  1  6  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 78  1  1  0  0  0
 26 79  1  0  0  0  0
 28 80  1  1  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 32 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 40 90  1  6  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  6  0  0  0
 43 94  1  1  0  0  0
 44 95  1  0  0  0  0
 45 96  1  1  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 46 99  1  0  0  0  0
 47100  1  6  0  0  0
 48101  1  0  0  0  0
 49102  1  1  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
 50105  1  0  0  0  0
 51106  1  6  0  0  0
 54107  1  0  0  0  0
 54108  1  0  0  0  0
 54109  1  0  0  0  0
 56110  1  1  0  0  0
 57111  1  0  0  0  0
 57112  1  0  0  0  0
 57113  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C(=N[C@]4([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])O[C@@]4([H])C([H])([H])[H])C2=C2C(O[C@](O\C([H])=C([H])/[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]4([H])C([H])([H])[C@@]4([H])C(=O)\C([H])=C(/C(=O)N3[H])C([H])([H])[H])(C2=O)C([H])([H])[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/b13-12-,17-14-,44-27?/t18-,19+,20-,22+,24-,25+,26-,30-,31+,35-,36-,39-,43+/m1/s1

> <INCHI_KEY>
RYCBEGMWBUYSAD-QWSVEVIGSA-N

> <FORMULA>
C43H54N2O14

> <MOLECULAR_WEIGHT>
822.905

> <EXACT_MASS>
822.357504427

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.20685665331135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11R,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-28-{[(2S,3R,6S)-6-hydroxy-2-methyloxan-3-yl]imino}-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1^{4,7}.0^{5,29}.0^{18,20}]hentriaconta-1,3,5(29),9,22,26-hexaen-13-yl acetate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.044084438999999

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.312757860601565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.60567058950651

> <JCHEM_PKA_STRONGEST_BASIC>
3.54568974659662

> <JCHEM_POLAR_SURFACE_AREA>
236.80999999999997

> <JCHEM_REFRACTIVITY>
214.15750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11R,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-28-{[(2S,3R,6S)-6-hydroxy-2-methyloxan-3-yl]imino}-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1^{4,7}.0^{5,29}.0^{18,20}]hentriaconta-1,3,5(29),9,22,26-hexaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -2.1023   -3.7723   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -3.6534   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.0674    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7295   -4.1229    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -4.4146    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -4.4728   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -4.6997   -0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2144   -5.8355   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -4.7264   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -3.4214   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0929   -3.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -4.0821   -4.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.7824   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.3760   -4.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.8204   -2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.1712   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -2.5150   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -3.3425   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -3.3879   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.0900   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.0441    0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.1799    1.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -0.9698    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -0.6557    2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.7447    3.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4253    1.5509    2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.2811    3.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.5522    2.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1482    1.3790    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.2710   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.6104   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    2.9443   -1.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    4.1682   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    4.7867   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    4.7899   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    5.5702   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    4.6816    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    4.1784    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    3.0785    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    4.9051    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7025    5.8029    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    4.6759    0.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9557    3.6090    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0917    3.1636    2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    2.5249    1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9160    3.1291    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.3606    0.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1609    1.4816   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    0.1542    1.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1845   -0.1560    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.0256    0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9750   -1.6970    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.7721   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -2.4775   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -1.2394   -1.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.9392    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4478   -1.1829    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.5130   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.5253   -3.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -4.2361   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -2.7930   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -4.4132   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.8133   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.6169    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.5632    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -6.7087   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -5.6631    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -6.0600   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -5.0774   -4.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -4.1176   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -3.9646   -4.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.9864   -5.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    1.0640    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.1853    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.8791    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -1.3850    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -0.8567    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    0.7353    4.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.0000    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.4047    3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    2.3909    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8874    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.5935    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.8946   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    3.2099   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    4.9615   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    6.5493   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    5.7395   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    4.9729    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    5.4181   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    5.5816    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    6.8473    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    5.1370    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    4.1953    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    2.7872    3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    2.1180    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530    2.5396    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    3.2827   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    4.1407    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.9116   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.3376   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.3233    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.3653    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    0.2281    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -1.2573    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.6543   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -2.7592   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919   -1.7981   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -3.3706   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -2.3772    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0624    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.1841    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -1.7184    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51 56  1  0
 56 57  1  0
 31 58  1  0
 58 59  2  0
 56  3  1  0
 18  7  1  0
 28 22  1  0
 42 40  1  0
 17 10  1  0
 58 15  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  6
  4 64  1  0
  5 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
 12 69  1  0
 12 70  1  0
 12 71  1  0
 14 72  1  0
 22 73  1  6
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  1
 26 79  1  0
 28 80  1  1
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 40 90  1  6
 41 91  1  0
 41 92  1  0
 42 93  1  6
 43 94  1  1
 44 95  1  0
 45 96  1  1
 46 97  1  0
 46 98  1  0
 46 99  1  0
 47100  1  6
 48101  1  0
 49102  1  1
 50103  1  0
 50104  1  0
 50105  1  0
 51106  1  6
 54107  1  0
 54108  1  0
 54109  1  0
 56110  1  1
 57111  1  0
 57112  1  0
 57113  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.102  -3.772  -1.990  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.391  -3.653  -0.627  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.315  -3.067   0.038  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.730  -4.123   0.956  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.589  -4.415   0.927  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.181  -4.473  -0.256  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.370  -4.700  -0.852  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.214  -5.835  -0.459  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.320  -4.726  -2.327  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.777  -3.421  -2.578  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.913  -3.093  -3.591  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.428  -4.082  -4.593  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.556  -1.782  -3.585  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.332  -1.376  -4.605  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.000  -0.820  -2.652  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.888  -1.171  -1.620  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.261  -2.515  -1.627  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.117  -3.342  -0.826  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.166  -3.388  -0.167  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.205  -0.090  -0.706  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.007   0.044   0.282  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.821   0.180   1.284  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.827  -0.970   1.531  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.708  -0.656   2.709  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.635   0.745   3.201  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.425   1.551   2.353  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.383   1.281   3.311  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.366   0.552   2.690  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.148   1.379   2.693  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.538   1.271  -0.954  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.704   1.610  -1.901  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.077   2.944  -1.999  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.815   4.168  -2.210  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.823   4.787  -3.315  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.628   4.790  -1.111  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.876   5.570  -1.449  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.298   4.682   0.173  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.010   4.178   0.616  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.075   3.079   1.302  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.215   4.905   0.288  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.702   5.803   1.445  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.493   4.676   0.816  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.956   3.609   1.702  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.092   3.164   2.698  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.798   2.525   1.159  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.916   3.129   0.280  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.240   1.361   0.487  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.161   1.482  -0.329  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.922   0.154   1.395  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.184  -0.156   2.179  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.737  -1.026   0.414  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.975  -1.697   0.251  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.618  -1.772  -0.974  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.896  -2.478  -1.110  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.124  -1.239  -1.998  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.701  -1.939   0.951  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.448  -1.183   1.375  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.403   0.513  -2.831  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.375   0.525  -3.904  0.00  0.00           O+0
HETATM   60  H   UNK     0      -2.986  -4.236  -2.454  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.908  -2.793  -2.453  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.214  -4.413  -2.162  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.517  -2.813  -0.667  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.413  -4.617   1.628  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.968  -4.563   1.959  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.573  -6.709  -0.282  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.767  -5.663   0.514  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.947  -6.060  -1.261  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.511  -5.077  -4.097  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.124  -4.118  -5.447  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.624  -3.965  -4.864  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.683  -1.986  -5.293  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.613   1.064   1.088  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.402  -1.185   0.638  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.254  -1.879   1.831  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.505  -1.385   3.529  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.756  -0.857   2.396  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.131   0.735   4.227  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.044   1.000   1.816  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.186  -0.405   3.218  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.319   2.391   2.247  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.308   0.887   2.200  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.829   1.593   3.753  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.964   1.895  -0.091  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.998   3.210  -1.922  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.774   4.962  -1.221  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.906   6.549  -0.960  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.845   5.739  -2.544  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.068   4.973   0.912  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.157   5.418  -0.720  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.327   5.582   2.458  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.862   6.847   1.193  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.372   5.137   0.252  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.720   4.195   2.390  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.595   2.787   3.462  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.408   2.118   2.039  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.853   2.540   0.359  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.540   3.283  -0.733  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.095   4.141   0.713  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.053   0.912  -0.183  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.362   1.338  -1.314  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.050   0.323   2.019  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.095   0.365   3.155  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.067   0.228   1.604  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.232  -1.257   2.297  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.433  -0.654  -0.572  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.158  -2.759  -2.140  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.692  -1.798  -0.729  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.894  -3.371  -0.448  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.106  -2.377   1.898  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.387  -1.062   2.480  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.411  -0.184   0.931  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.459  -1.718   0.988  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   56   63                                             
CONECT    4    3    5   64                                                  
CONECT    5    4    6   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   18                                             
CONECT    8    7   66   67   68                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   69   70   71                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   72                                                       
CONECT   15   13   16   58                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19    7                                                  
CONECT   19   18                                                            
CONECT   20   16   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28   73                                             
CONECT   23   22   24   74   75                                             
CONECT   24   23   25   76   77                                             
CONECT   25   24   26   27   78                                             
CONECT   26   25   79                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29   22   80                                             
CONECT   29   28   81   82   83                                             
CONECT   30   20   31   84                                                  
CONECT   31   30   32   58                                                  
CONECT   32   31   33   85                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   86   87   88                                             
CONECT   37   35   38   89                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   90                                             
CONECT   41   40   42   91   92                                             
CONECT   42   41   43   40   93                                             
CONECT   43   42   44   45   94                                             
CONECT   44   43   95                                                       
CONECT   45   43   46   47   96                                             
CONECT   46   45   97   98   99                                             
CONECT   47   45   48   49  100                                             
CONECT   48   47  101                                                       
CONECT   49   47   50   51  102                                             
CONECT   50   49  103  104  105                                             
CONECT   51   49   52   56  106                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53  107  108  109                                             
CONECT   55   53                                                            
CONECT   56   51   57    3  110                                             
CONECT   57   56  111  112  113                                             
CONECT   58   31   59   15                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   14                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   50                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   54                                                            
CONECT  108   54                                                            
CONECT  109   54                                                            
CONECT  110   56                                                            
CONECT  111   57                                                            
CONECT  112   57                                                            
CONECT  113   57                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  236    0
END

RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -2.1023   -3.7723   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -3.6534   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.0674    0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7295   -4.1229    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -4.4146    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -4.4728   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -4.6997   -0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2144   -5.8355   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -4.7264   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -3.4214   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.0929   -3.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -4.0821   -4.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.7824   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.3760   -4.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.8204   -2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -1.1712   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -2.5150   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -3.3425   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -3.3879   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.0900   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.0441    0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.1799    1.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269   -0.9698    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -0.6557    2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.7447    3.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4253    1.5509    2.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.2811    3.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.5522    2.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1482    1.3790    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.2710   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.6104   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    2.9443   -1.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    4.1682   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    4.7867   -3.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    4.7899   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    5.5702   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    4.6816    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    4.1784    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    3.0785    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    4.9051    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7025    5.8029    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    4.6759    0.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9557    3.6090    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0917    3.1636    2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    2.5249    1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9160    3.1291    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.3606    0.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1609    1.4816   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    0.1542    1.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1845   -0.1560    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.0256    0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9750   -1.6970    0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.7721   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964   -2.4775   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -1.2394   -1.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.9392    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4478   -1.1829    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    0.5130   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.5253   -3.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -4.2361   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -2.7930   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -4.4132   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.8133   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.6169    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.5632    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -6.7087   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -5.6631    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -6.0600   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -5.0774   -4.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -4.1176   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -3.9646   -4.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.9864   -5.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    1.0640    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.1853    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -1.8791    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   -1.3850    3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -0.8567    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    0.7353    4.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    1.0000    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.4047    3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    2.3909    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8874    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.5935    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.8946   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    3.2099   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    4.9615   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    6.5493   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    5.7395   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    4.9729    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    5.4181   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    5.5816    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    6.8473    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    5.1370    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    4.1953    2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    2.7872    3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    2.1180    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530    2.5396    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    3.2827   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    4.1407    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.9116   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.3376   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    0.3233    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.3653    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    0.2281    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -1.2573    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.6543   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583   -2.7592   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6919   -1.7981   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -3.3706   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -2.3772    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0624    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.1841    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -1.7184    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51 56  1  0
 56 57  1  0
 31 58  1  0
 58 59  2  0
 56  3  1  0
 18  7  1  0
 28 22  1  0
 42 40  1  0
 17 10  1  0
 58 15  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  6
  4 64  1  0
  5 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
 12 69  1  0
 12 70  1  0
 12 71  1  0
 14 72  1  0
 22 73  1  6
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  1
 26 79  1  0
 28 80  1  1
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 40 90  1  6
 41 91  1  0
 41 92  1  0
 42 93  1  6
 43 94  1  1
 44 95  1  0
 45 96  1  1
 46 97  1  0
 46 98  1  0
 46 99  1  0
 47100  1  6
 48101  1  0
 49102  1  1
 50103  1  0
 50104  1  0
 50105  1  0
 51106  1  6
 54107  1  0
 54108  1  0
 54109  1  0
 56110  1  1
 57111  1  0
 57112  1  0
 57113  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7S,9Z,11R,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17,24-Tetrahydroxy-28-{[(2S,3R,6S)-6-hydroxy-2-methyloxan-3-yl]imino}-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,30-trioxo-8,31-dioxa-25-azapentacyclo[24.3.1.1,.0,.0,]hentriaconta-1(29),2,4,9,22,24,26-heptaen-13-yl acetic acid	Generator
Tolipomycins	MeSH
Tolypomycins	MeSH

Chemical Formula

C₄₃H₅₄N₂O₁₄

Average Mass

822.9050 Da

Monoisotopic Mass

822.35750 Da

IUPAC Name

(7S,9Z,11R,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-28-{[(2S,3R,6S)-6-hydroxy-2-methyloxan-3-yl]imino}-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1^{4,7}.0^{5,29}.0^{18,20}]hentriaconta-1,3,5(29),9,22,26-hexaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1\C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)\C(C)=C/C(=O)[C@@H]5C[C@@H]5[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC(=N[C@@H]1CC[C@@H](O)O[C@H]1C)C4=C3C2=O

InChI Identifier

InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/b13-12-,17-14-,44-27?/t18-,19+,20-,22+,24-,25+,26-,30-,31+,35-,36-,39-,43+/m1/s1

InChI Key

RYCBEGMWBUYSAD-QWSVEVIGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces	NPAtlas	5140528

Species Where Detected

Species Name	Source	Reference
Streptomyces tolypophorus nov. sp. No. B2847	KNApSAcK Database	22123792

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	2.73	ALOGPS
logP	3.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	3.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	236.81 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	214.16 m³·mol⁻¹	ChemAxon
Polarizability	84.21 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021194

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tolypomycin Y (NP0021556)

MOL for NP0021556 (Tolypomycin Y)

3D MOL for NP0021556 (Tolypomycin Y)

3D SDF for NP0021556 (Tolypomycin Y)

3D-SDF for NP0021556 (Tolypomycin Y)

PDB for NP0021556 (Tolypomycin Y)

3D PDB for NP0021556 (Tolypomycin Y)

SMILES for NP0021556 (Tolypomycin Y)

INCHI for NP0021556 (Tolypomycin Y)

Structure for NP0021556 (Tolypomycin Y)

3D Structure for NP0021556 (Tolypomycin Y)