NP-MRD: Showing NP-Card for Plakinamine F (NP0025984)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:57:46 UTC

Updated at

2021-06-29 23:51:15 UTC

NP-MRD ID

NP0025984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plakinamine F

Provided By

JEOL Database JEOL Logo

Description

Plakinamine F is found in Corticium sp. Plakinamine F was first documented in 2001 (Lee, H.-S., et al.). Based on a literature review very few articles have been published on Plakinamine F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119573D          

 82 86  0  0  0  0            999 V2000
    0.3387    7.0657   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    6.3037   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    7.0125   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    5.1328   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    4.4440   -3.3014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1368    3.6729   -4.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7339    3.4039   -4.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    4.2318   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    4.2436   -2.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5742    2.8605   -2.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0970    2.2929   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    1.8707   -1.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1716    2.4685   -0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0072    1.3001    0.8739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1798    0.0547    0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4532   -1.2958    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.5213    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -2.8857    2.5720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2752   -3.9962    1.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4977   -5.3861    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -5.5292    3.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -6.5484    1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107   -7.9122    1.7234 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7542   -8.2096    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -8.2345    2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -6.3393   -0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8039   -4.9569   -0.7272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1033   -3.7875    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6214   -3.7739    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -2.4216   -0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5341   -1.9915   -1.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2279   -0.5896   -2.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2439    0.4812   -1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6601    0.6142   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    6.8506   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    6.8494   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    8.1446   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    6.4014   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    7.2808   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    7.9300   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    3.7562   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    5.1195   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    2.7328   -4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    4.2540   -5.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    4.7248   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    4.8774   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    3.0664   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    3.0798   -4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.7971   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.5653   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    1.6785   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    3.1905    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.9906   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.3246    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.3654    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0719   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -0.7036    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.9595    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.9955    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.9648    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -6.4572    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -8.0826    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -9.2624    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -7.6053    3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -8.0664    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -7.6565    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -9.2974    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -7.1050   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -6.4501    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.8678   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -4.9036   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -3.8940   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -4.5885    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.8394    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -2.5854   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.0166   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.7107   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.6099   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.3639   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.4436    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.7943   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.2867    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 33 12  1  0  0  0  0
 32 31  1  0  0  0  0
 26 22  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  1  0  0  0
 12 10  1  0  0  0  0
 22 20  1  0  0  0  0
 10 11  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  1  0  0  0
 19 18  1  0  0  0  0
 22 23  1  0  0  0  0
 18 17  1  0  0  0  0
 10  9  1  0  0  0  0
 17 16  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
 30 16  1  0  0  0  0
 20 19  1  0  0  0  0
 28 27  1  0  0  0  0
 28 19  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  8  1  0  0  0  0
 30 31  1  0  0  0  0
  4  2  2  3  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 33 15  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  1  0  0  0  0
 32 33  1  0  0  0  0
 23 25  1  0  0  0  0
 15 14  1  0  0  0  0
 20 21  2  0  0  0  0
 10 47  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 22 61  1  6  0  0  0
 19 60  1  6  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 17 57  1  0  0  0  0
 30 75  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 15 56  1  6  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.3387    7.0657   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    6.3037   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    7.0125   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    5.1328   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    4.4440   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    3.6729   -4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    3.4039   -4.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    4.2318   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    4.2436   -2.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.8605   -2.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0970    2.2929   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    1.8707   -1.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1716    2.4685   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.3001    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.0547    0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4532   -1.2958    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.5213    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -2.8857    2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -3.9962    1.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4977   -5.3861    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -5.5292    3.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -6.5484    1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107   -7.9122    1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -8.2096    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -8.2345    2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -6.3393   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.9569   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -3.7875    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6214   -3.7739    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -2.4216   -0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5341   -1.9915   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.5896   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.4812   -1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6601    0.6142   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    6.8506   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    6.8494   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    8.1446   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    6.4014   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    7.2808   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    7.9300   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    3.7562   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    5.1195   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    2.7328   -4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    4.2540   -5.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    4.7248   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    4.8774   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    3.0664   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    3.0798   -4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.7971   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.5653   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    1.6785   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    3.1905    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.9906   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.3246    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.3654    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0719   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -0.7036    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.9595    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.9955    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.9648    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -6.4572    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -8.0826    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -9.2624    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -7.6053    3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -8.0664    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -7.6565    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -9.2974    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -7.1050   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -6.4501    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.8678   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -4.9036   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -3.8940   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -4.5885    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.8394    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -2.5854   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.0166   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.7107   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.6099   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.3639   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.4436    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.7943   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.2867    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 33 12  1  0
 32 31  1  0
 26 22  1  0
 12 13  1  0
 26 27  1  0
 28 29  1  1
 12 10  1  0
 22 20  1  0
 10 11  1  0
 28 30  1  0
 33 34  1  1
 19 18  1  0
 22 23  1  0
 18 17  1  0
 10  9  1  0
 17 16  2  0
  9  8  1  0
  8  7  2  0
 30 16  1  0
 20 19  1  0
 28 27  1  0
 28 19  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  8  1  0
 30 31  1  0
  4  2  2  3
 16 15  1  0
  2  1  1  0
 33 15  1  0
  2  3  1  0
 23 24  1  0
 32 33  1  0
 23 25  1  0
 15 14  1  0
 20 21  2  0
 10 47  1  1
 26 68  1  0
 26 69  1  0
 22 61  1  6
 19 60  1  6
 18 58  1  0
 18 59  1  0
 17 57  1  0
 30 75  1  6
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 15 56  1  6
 14 54  1  0
 14 55  1  0
 27 70  1  0
 27 71  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
  9 45  1  0
  9 46  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
M  END


  Mrv1652306192119573D          

 82 86  0  0  0  0            999 V2000
    0.3387    7.0657   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    6.3037   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    7.0125   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    5.1328   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    4.4440   -3.3014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1368    3.6729   -4.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7339    3.4039   -4.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    4.2318   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    4.2436   -2.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5742    2.8605   -2.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0970    2.2929   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    1.8707   -1.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1716    2.4685   -0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0072    1.3001    0.8739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1798    0.0547    0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4532   -1.2958    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.5213    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -2.8857    2.5720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2752   -3.9962    1.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4977   -5.3861    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -5.5292    3.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -6.5484    1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107   -7.9122    1.7234 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7542   -8.2096    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -8.2345    2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -6.3393   -0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8039   -4.9569   -0.7272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1033   -3.7875    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6214   -3.7739    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -2.4216   -0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5341   -1.9915   -1.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2279   -0.5896   -2.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2439    0.4812   -1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6601    0.6142   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    6.8506   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    6.8494   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    8.1446   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    6.4014   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    7.2808   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    7.9300   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    3.7562   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    5.1195   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    2.7328   -4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    4.2540   -5.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    4.7248   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    4.8774   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    3.0664   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    3.0798   -4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.7971   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.5653   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    1.6785   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    3.1905    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.9906   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.3246    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.3654    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0719   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -0.7036    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.9595    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.9955    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.9648    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -6.4572    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -8.0826    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -9.2624    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -7.6053    3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -8.0664    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -7.6565    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -9.2974    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -7.1050   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -6.4501    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.8678   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -4.9036   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -3.8940   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -4.5885    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.8394    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -2.5854   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.0166   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.7107   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.6099   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.3639   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.4436    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.7943   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.2867    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 33 12  1  0  0  0  0
 32 31  1  0  0  0  0
 26 22  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  1  0  0  0
 12 10  1  0  0  0  0
 22 20  1  0  0  0  0
 10 11  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  1  0  0  0
 19 18  1  0  0  0  0
 22 23  1  0  0  0  0
 18 17  1  0  0  0  0
 10  9  1  0  0  0  0
 17 16  2  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
 30 16  1  0  0  0  0
 20 19  1  0  0  0  0
 28 27  1  0  0  0  0
 28 19  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  8  1  0  0  0  0
 30 31  1  0  0  0  0
  4  2  2  3  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 33 15  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  1  0  0  0  0
 32 33  1  0  0  0  0
 23 25  1  0  0  0  0
 15 14  1  0  0  0  0
 20 21  2  0  0  0  0
 10 47  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 22 61  1  6  0  0  0
 19 60  1  6  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 17 57  1  0  0  0  0
 30 75  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 15 56  1  6  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 12 51  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C4=NC([H])([H])C([H])([H])C4=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C(=O)[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48N2O/c1-19(2)21-14-17-32-27(21)18-20(3)23-10-11-24-22-8-9-26-29(34)28(33(6)7)13-16-31(26,5)25(22)12-15-30(23,24)4/h8,20,23-26,28H,9-18H2,1-7H3/t20-,23-,24+,25+,26+,28+,30-,31-/m1/s1

> <INCHI_KEY>
RJYWZXYQLMDAPM-DKPJALMGSA-N

> <FORMULA>
C31H48N2O

> <MOLECULAR_WEIGHT>
464.738

> <EXACT_MASS>
464.376664174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.69834746740676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,11R,14R,15R)-5-(dimethylamino)-2,15-dimethyl-14-[(2R)-1-[4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrol-5-yl]propan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-one

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
6.347340752999999

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.930298590156908

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
143.88069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,11R,14R,15R)-5-(dimethylamino)-2,15-dimethyl-14-[(2R)-1-[3-(propan-2-ylidene)-4,5-dihydropyrrol-2-yl]propan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.3387    7.0657   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    6.3037   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    7.0125   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    5.1328   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    4.4440   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    3.6729   -4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    3.4039   -4.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    4.2318   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    4.2436   -2.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.8605   -2.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0970    2.2929   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    1.8707   -1.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1716    2.4685   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.3001    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.0547    0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4532   -1.2958    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.5213    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -2.8857    2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -3.9962    1.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4977   -5.3861    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -5.5292    3.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -6.5484    1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107   -7.9122    1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -8.2096    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -8.2345    2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -6.3393   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.9569   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -3.7875    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6214   -3.7739    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -2.4216   -0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5341   -1.9915   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.5896   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.4812   -1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6601    0.6142   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    6.8506   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    6.8494   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    8.1446   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    6.4014   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    7.2808   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    7.9300   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    3.7562   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    5.1195   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    2.7328   -4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    4.2540   -5.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    4.7248   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    4.8774   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    3.0664   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    3.0798   -4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.7971   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.5653   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    1.6785   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    3.1905    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.9906   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.3246    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.3654    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0719   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -0.7036    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.9595    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.9955    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.9648    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -6.4572    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -8.0826    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -9.2624    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -7.6053    3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -8.0664    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -7.6565    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -9.2974    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -7.1050   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -6.4501    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.8678   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -4.9036   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -3.8940   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -4.5885    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.8394    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -2.5854   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.0166   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.7107   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.6099   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.3639   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.4436    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.7943   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.2867    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 33 12  1  0
 32 31  1  0
 26 22  1  0
 12 13  1  0
 26 27  1  0
 28 29  1  1
 12 10  1  0
 22 20  1  0
 10 11  1  0
 28 30  1  0
 33 34  1  1
 19 18  1  0
 22 23  1  0
 18 17  1  0
 10  9  1  0
 17 16  2  0
  9  8  1  0
  8  7  2  0
 30 16  1  0
 20 19  1  0
 28 27  1  0
 28 19  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  8  1  0
 30 31  1  0
  4  2  2  3
 16 15  1  0
  2  1  1  0
 33 15  1  0
  2  3  1  0
 23 24  1  0
 32 33  1  0
 23 25  1  0
 15 14  1  0
 20 21  2  0
 10 47  1  1
 26 68  1  0
 26 69  1  0
 22 61  1  6
 19 60  1  6
 18 58  1  0
 18 59  1  0
 17 57  1  0
 30 75  1  6
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 15 56  1  6
 14 54  1  0
 14 55  1  0
 27 70  1  0
 27 71  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
  9 45  1  0
  9 46  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.339   7.066  -1.628  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.569   6.304  -2.040  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.848   7.013  -1.662  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.573   5.133  -2.708  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.761   4.444  -3.301  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.137   3.673  -4.454  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.734   3.404  -4.087  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.453   4.232  -3.120  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.908   4.244  -2.454  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.574   2.861  -2.235  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.097   2.293  -3.558  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.668   1.871  -1.452  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.172   2.469  -0.106  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.007   1.300   0.874  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.180   0.055   0.007  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.453  -1.296   0.628  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.441  -1.521   1.954  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.536  -2.886   2.572  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.275  -3.996   1.549  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.498  -5.386   2.146  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.789  -5.529   3.333  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.228  -6.548   1.169  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.411  -7.912   1.723  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.754  -8.210   2.217  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.591  -8.235   2.741  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.049  -6.339  -0.112  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.804  -4.957  -0.727  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.103  -3.788   0.251  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.621  -3.774   0.577  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.641  -2.422  -0.397  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.534  -1.992  -1.592  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.228  -0.590  -2.144  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.244   0.481  -1.035  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.660   0.614  -0.426  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.087   6.851  -0.585  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.522   6.849  -2.264  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.509   8.145  -1.720  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.742   6.401  -1.813  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.827   7.281  -0.600  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.960   7.930  -2.248  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.198   3.756  -2.568  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.539   5.120  -3.668  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.670   2.733  -4.628  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.161   4.254  -5.383  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.819   4.725  -1.477  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.565   4.877  -3.062  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.462   3.066  -1.622  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.532   3.080  -4.184  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.310   1.797  -4.134  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.894   1.565  -3.381  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.225   1.679  -2.063  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.883   3.191   0.311  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.781   2.991  -0.249  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.971   1.325   1.365  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.771   1.365   1.657  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.782  -0.072  -0.518  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.299  -0.704   2.656  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.209  -2.959   3.374  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.516  -2.995   3.051  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.795  -3.965   1.293  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.831  -6.457   0.886  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.510  -8.083   1.436  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.818  -9.262   2.517  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.045  -7.605   3.081  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.603  -8.066   2.358  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.470  -7.657   3.663  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.535  -9.297   3.003  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.780  -7.105  -0.851  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.121  -6.450   0.078  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.419  -4.868  -1.631  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.242  -4.904  -1.058  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.225  -3.894  -0.329  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.905  -4.588   1.252  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.932  -2.839   1.056  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.366  -2.585  -0.814  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.593  -2.017  -1.317  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.417  -2.711  -2.412  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.247  -0.610  -2.636  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.960  -0.364  -2.924  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.730   1.444   0.285  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.407   0.794  -1.206  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.970  -0.287   0.112  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    8    2                                                  
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    8    6                                                       
CONECT    8    9    7    4                                                  
CONECT    9   10    8   45   46                                             
CONECT   10   12   11    9   47                                             
CONECT   11   10   48   49   50                                             
CONECT   12   33   13   10   51                                             
CONECT   13   14   12   52   53                                             
CONECT   14   13   15   54   55                                             
CONECT   15   16   33   14   56                                             
CONECT   16   17   30   15                                                  
CONECT   17   18   16   57                                                  
CONECT   18   19   17   58   59                                             
CONECT   19   18   20   28   60                                             
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   26   20   23   61                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   62   63   64                                             
CONECT   25   23   65   66   67                                             
CONECT   26   22   27   68   69                                             
CONECT   27   26   28   70   71                                             
CONECT   28   29   30   27   19                                             
CONECT   29   28   72   73   74                                             
CONECT   30   28   16   31   75                                             
CONECT   31   32   30   76   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   12   34   15   32                                             
CONECT   34   33   80   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    0.3387    7.0657   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    6.3037   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    7.0125   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    5.1328   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    4.4440   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    3.6729   -4.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    3.4039   -4.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    4.2318   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075    4.2436   -2.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.8605   -2.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0970    2.2929   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    1.8707   -1.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1716    2.4685   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.3001    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.0547    0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4532   -1.2958    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.5213    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -2.8857    2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -3.9962    1.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4977   -5.3861    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -5.5292    3.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -6.5484    1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107   -7.9122    1.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -8.2096    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -8.2345    2.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -6.3393   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.9569   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -3.7875    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6214   -3.7739    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -2.4216   -0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5341   -1.9915   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.5896   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.4812   -1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6601    0.6142   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    6.8506   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    6.8494   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    8.1446   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    6.4014   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    7.2808   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    7.9300   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    3.7562   -2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    5.1195   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    2.7328   -4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    4.2540   -5.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    4.7248   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    4.8774   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    3.0664   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    3.0798   -4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.7971   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.5653   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    1.6785   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    3.1905    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    2.9906   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.3246    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.3654    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0719   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -0.7036    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.9595    3.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -2.9955    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -3.9648    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -6.4572    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -8.0826    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -9.2624    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -7.6053    3.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -8.0664    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -7.6565    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -9.2974    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -7.1050   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -6.4501    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.8678   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -4.9036   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -3.8940   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -4.5885    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.8394    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -2.5854   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.0166   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.7107   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.6099   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.3639   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.4436    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.7943   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -0.2867    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 33 12  1  0
 32 31  1  0
 26 22  1  0
 12 13  1  0
 26 27  1  0
 28 29  1  1
 12 10  1  0
 22 20  1  0
 10 11  1  0
 28 30  1  0
 33 34  1  1
 19 18  1  0
 22 23  1  0
 18 17  1  0
 10  9  1  0
 17 16  2  0
  9  8  1  0
  8  7  2  0
 30 16  1  0
 20 19  1  0
 28 27  1  0
 28 19  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  8  1  0
 30 31  1  0
  4  2  2  3
 16 15  1  0
  2  1  1  0
 33 15  1  0
  2  3  1  0
 23 24  1  0
 32 33  1  0
 23 25  1  0
 15 14  1  0
 20 21  2  0
 10 47  1  1
 26 68  1  0
 26 69  1  0
 22 61  1  6
 19 60  1  6
 18 58  1  0
 18 59  1  0
 17 57  1  0
 30 75  1  6
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 15 56  1  6
 14 54  1  0
 14 55  1  0
 27 70  1  0
 27 71  1  0
 12 51  1  6
 13 52  1  0
 13 53  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
  9 45  1  0
  9 46  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
  5 42  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈N₂O

Average Mass

464.7380 Da

Monoisotopic Mass

464.37666 Da

IUPAC Name

(1R,2R,5S,7R,11R,14R,15R)-5-(dimethylamino)-2,15-dimethyl-14-[(2R)-1-[4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrol-5-yl]propan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-one

Traditional Name

(1R,2R,5S,7R,11R,14R,15R)-5-(dimethylamino)-2,15-dimethyl-14-[(2R)-1-[3-(propan-2-ylidene)-4,5-dihydropyrrol-2-yl]propan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-one

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C4=NC([H])([H])C([H])([H])C4=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C(=O)[C@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C31H48N2O/c1-19(2)21-14-17-32-27(21)18-20(3)23-10-11-24-22-8-9-26-29(34)28(33(6)7)13-16-31(26,5)25(22)12-15-30(23,24)4/h8,20,23-26,28H,9-18H2,1-7H3/t20-,23-,24+,25+,26+,28+,30-,31-/m1/s1

InChI Key

RJYWZXYQLMDAPM-DKPJALMGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corticium sp. (in: Fungi)	JEOL database	Lee, H.-S., et al, J. Nat. Prod. 64, 1474 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholestane-skeleton
Oxosteroid
4-oxosteroid
Delta-7-steroid
Steroid
Pyrroline
Ketimine
Ketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Imine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	6.36	ALOGPS
logP	6.35	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.88 m³·mol⁻¹	ChemAxon
Polarizability	57.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

24700513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15907380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, H.-S., et al. (2001). Lee, H.-S., et al, J. Nat. Prod. 64, 1474 (2001). J. Nat. Prod..

Showing NP-Card for Plakinamine F (NP0025984)

MOL for NP0025984 (Plakinamine F)

3D MOL for NP0025984 (Plakinamine F)

3D SDF for NP0025984 (Plakinamine F)

3D-SDF for NP0025984 (Plakinamine F)

PDB for NP0025984 (Plakinamine F)

3D PDB for NP0025984 (Plakinamine F)

SMILES for NP0025984 (Plakinamine F)

INCHI for NP0025984 (Plakinamine F)

Structure for NP0025984 (Plakinamine F)

3D Structure for NP0025984 (Plakinamine F)