NP-MRD: Showing NP-Card for (3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone (NP0264686)

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Record Information

Version

2.0

Created at

2022-09-08 08:19:48 UTC

Updated at

2022-09-08 08:19:48 UTC

NP-MRD ID

NP0264686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone

Description

(3R,10S,13R,20S,27S,30S,32R,40S)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]Tetraconta-28,33(38),34,36-tetraene-2,9,12,19,26-pentone belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. (3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone is found in Streptomyces alboflavus. Based on a literature review very few articles have been published on (3R,10S,13R,20S,27S,30S,32R,40S)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]Tetraconta-28,33(38),34,36-tetraene-2,9,12,19,26-pentone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082210192D          

 54 60  0  0  1  0            999 V2000
    5.3186   -2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -3.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -1.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0404   -0.5811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406   -0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -1.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146   -0.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2390   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    0.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1717    0.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548    2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    2.7940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5546    2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562    1.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8766    0.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1883    0.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624    0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360    1.9902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1099    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    3.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    3.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357    2.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095    2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254    3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    3.1850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4830    3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    3.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    2.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9610    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    1.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.0211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0659   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -0.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -1.7898    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 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
 39 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  1  0  0  0
 52 53  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
    1.2761    5.1234    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    4.1077   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6893    0.7420   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.4203   -2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    0.4006   -0.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6885    1.4535   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.7761   -0.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2721    0.8258   -1.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.1828    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    2.1822    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    2.3512    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    1.4790    2.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482    1.6795    3.4535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1020    0.4805    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    0.3029    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -0.6507    1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.6273   -0.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2942   -0.8609   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -2.1044   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -3.1866   -0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -2.2947   -1.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1442   -2.6524   -2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -4.0826   -2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -5.0631   -1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2318   -2.4789    1.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -3.3231    2.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -1.9445    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -1.4497    2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8157   -3.1450   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -2.7108   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -1.9173   -2.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -0.6527   -1.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431   -0.6850   -0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    0.5299    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    1.1197    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    1.1290    0.7484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5767    1.8740    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    3.0786    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    3.9093    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    3.1116   -0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7764    1.9932    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6553   -0.0471   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7383    3.1385    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295   -0.2104    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -1.2556    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4022   -3.0689    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -4.4003    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0864   -3.6178    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -3.8890   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533   -1.9800   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7766   -3.5359   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -2.4856   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500   -1.7581   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    0.0044   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    0.3824    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    2.1817    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    1.2104    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138    3.7478    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    2.8643    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    4.7580    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    4.4210    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    3.5964   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 16  1  0
 16 17  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53  5  1  0
 22  9  1  0
 30 25  1  0
 44 39  1  0
 52 47  1  0
 13 11  1  0
 13 19  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  1
  8 65  1  0
  9 66  1  1
 10 67  1  0
 10 68  1  0
 12 69  1  0
 21 74  1  6
 20 73  1  0
 18 72  1  0
 15 71  1  0
 14 70  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 33 83  1  6
 34 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 39 90  1  6
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 47 98  1  1
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
M  END


  Mrv1652309082210192D          

 54 60  0  0  1  0            999 V2000
    5.3186   -2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -3.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -1.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0404   -0.5811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406   -0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -1.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146   -0.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2390   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    0.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1717    0.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548    2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9287    2.7940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5546    2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562    1.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8766    0.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1883    0.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624    0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360    1.9902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1099    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    3.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5039    3.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357    2.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095    2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254    3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    3.1850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4830    3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    3.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    2.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9610    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    1.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.0211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0659   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -0.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -1.7898    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 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
 39 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  1  0  0  0
 52 53  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0264686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H]2C[C@]3(O)[C@@H](NC4=CC(Cl)=CC=C34)N2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H51ClN10O7/c1-19(2)16-24-31(50)46-27(10-7-14-39-46)34(53)47-25(8-5-15-40-47)32(51)43(4)20(3)30(49)45-26(9-6-13-38-45)33(52)44-28(29(48)41-24)18-36(54)22-12-11-21(37)17-23(22)42-35(36)44/h11-12,17,19-20,24-28,35,38-40,42,54H,5-10,13-16,18H2,1-4H3,(H,41,48)/t20-,24-,25+,26+,27-,28-,35-,36+/m0/s1

> <INCHI_KEY>
WLGZDCIICHNCQS-GORWPTQZSA-N

> <FORMULA>
C36H51ClN10O7

> <MOLECULAR_WEIGHT>
771.32

> <EXACT_MASS>
770.3630717

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
78.5121472410075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,10S,13R,20S,27S,30S,32R,40S)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone

> <JCHEM_LOGP>
-1.0575752129777076

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.802554815649795

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.380013570876702

> <JCHEM_PKA_STRONGEST_BASIC>
4.814606061225209

> <JCHEM_POLAR_SURFACE_AREA>
202.49

> <JCHEM_REFRACTIVITY>
228.9648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,10S,13R,20S,27S,30S,32R,40S)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       9.928  -4.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.422  -4.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.844  -6.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.493  -3.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.071  -2.191   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.142  -1.085   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.636  -1.459   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.058  -2.940   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.707  -0.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.246  -0.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.775   1.037   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.987   0.088   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.053   1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.547   1.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.618   2.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.196   4.109   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      22.267   5.216   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      19.702   4.484   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.631   3.378   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      17.092   3.434   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.570   1.552   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      15.285   1.128   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      16.356   2.234   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.850   1.859   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.934   3.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.005   4.821   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.583   6.302   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.089   6.677   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      14.007   6.224   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      14.440   4.090   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.018   5.571   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.234   7.095   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.524   5.945   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.102   7.426   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      11.453   4.839   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      11.875   3.358   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.959   5.214   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.536   6.695   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.888   4.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.394   4.482   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.322   3.376   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.745   1.895   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.892   1.531   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       9.310   2.627   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       8.239   1.520   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.810   0.945   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.661   0.039   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.590  -1.067   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.012  -2.548   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.506  -2.923   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      11.230  -1.806   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      10.155  -0.335   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.577  -1.816   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.361  -3.341   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   21                                             
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   11   22                                                  
CONECT   22   21    9   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47   53                                                  
CONECT   53   52    5   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₁ClN₁₀O₇

Average Mass

771.3200 Da

Monoisotopic Mass

770.36307 Da

IUPAC Name

(3R,10S,13R,20S,27S,30S,32R,40S)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0^{3,8}.0^{13,18}.0^{20,25}.0^{32,40}.0^{33,38}]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H]2C[C@]3(O)[C@@H](NC4=CC(Cl)=CC=C34)N2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O

InChI Identifier

InChI=1S/C36H51ClN10O7/c1-19(2)16-24-31(50)46-27(10-7-14-39-46)34(53)47-25(8-5-15-40-47)32(51)43(4)20(3)30(49)45-26(9-6-13-38-45)33(52)44-28(29(48)41-24)18-36(54)22-12-11-21(37)17-23(22)42-35(36)44/h11-12,17,19-20,24-28,35,38-40,42,54H,5-10,13-16,18H2,1-4H3,(H,41,48)/t20-,24-,25+,26+,27-,28-,35-,36+/m0/s1

InChI Key

WLGZDCIICHNCQS-GORWPTQZSA-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
Streptomyces alboflavus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Aryl chloride
Aryl halide
1,2-diazinane
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Pyrrole
Carboxamide group
Carboxylic acid hydrazide
Secondary carboxylic acid amide
Lactam
Azacycle
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-1.1	ChemAxon
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	202.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	228.96 m³·mol⁻¹	ChemAxon
Polarizability	78.51 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28533813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71502995

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone (NP0264686)

MOL for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

3D MOL for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

3D SDF for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

3D-SDF for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

PDB for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

3D PDB for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

SMILES for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

INCHI for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

Structure for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)

3D Structure for NP0264686 ((3r,10s,13r,20s,27s,30s,32r,40s)-36-chloro-29,32-dihydroxy-10,11-dimethyl-27-(2-methylpropyl)-1,7,8,11,17,18,24,25,28,39-decaazaheptacyclo[28.10.0.0³,⁸.0¹³,¹⁸.0²⁰,²⁵.0³²,⁴⁰.0³³,³⁸]tetraconta-28,33,35,37-tetraene-2,9,12,19,26-pentone)