NP-MRD: Showing NP-Card for plakinamine M (NP0042976)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:30:07 UTC

Updated at

2021-06-30 00:18:24 UTC

NP-MRD ID

NP0042976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plakinamine M

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,4S,5S,7S,11R,14R,15R)-5-(dimethylamino)-14-[(2R,4E)-5-[2-(dimethylamino)ethyl]-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-4-ol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. plakinamine M is found in Corticium sp. It was first documented in 2013 (Lu, Z., et al.). Based on a literature review very few articles have been published on (1R,2S,4S,5S,7S,11R,14R,15R)-5-(dimethylamino)-14-[(2R,4E)-5-[2-(dimethylamino)ethyl]-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-4-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102303D          

 94 97  0  0  0  0            999 V2000
   -5.0523   -0.9379    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -0.0601    4.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0658   -0.8971    5.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    1.1880    3.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    1.2019    2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.3594    1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1812    2.1993    1.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2771    2.1906    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.9727    0.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8659    1.0164   -0.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0970    0.3517   -1.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1150   -0.2805   -1.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3111   -0.7337   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.7365   -3.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.3469   -4.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3468   -2.2802   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5277   -2.7850   -4.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6791   -3.3873   -3.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4776   -4.4547   -4.1001 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.1679   -3.9512   -5.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -5.6652   -4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -3.8163   -2.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2742   -4.3964   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.6294   -1.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7640   -1.6345   -2.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5905   -0.3456   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3078   -1.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7251   -0.4507    0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4609    0.0050    0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704    0.7272   -0.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0875    2.0373   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    2.3947    4.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7870    3.2086    4.8727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6668    4.4497    5.6642 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4850    4.1742    7.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    5.2803    5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7075    4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -0.3429    3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -1.4549    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.2714    5.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.7562    5.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.3096    5.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.2788    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.2915    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.4892    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    3.3013    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    3.1083    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.2331    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    2.9812    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.3893    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.0690    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.0425   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.4844   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.1084   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.3924   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.2017   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.3318   -4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.5431   -4.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.9255   -5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -3.1675   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -3.5130   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -1.9732   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -2.5800   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -3.0815   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -3.6666   -6.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -4.7123   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -6.4361   -4.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -6.0988   -3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -5.4975   -5.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -4.5827   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -4.8090   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -3.0503   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.0978   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.5167   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    0.0305   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.4632   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -2.2686   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -1.0203    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.4465   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -0.8727    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.6489    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.6721    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.8543   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.6274   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    3.0449    4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.0429    5.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.5854    5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    3.4772    3.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    5.1101    7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    3.6597    7.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.5673    7.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    5.5456    4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    6.2246    6.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727    4.7764    5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0  0  0  0
  7  6  1  0  0  0  0
 27 13  1  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  4  2  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 25 16  1  0  0  0  0
  4 32  1  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
 13 12  1  0  0  0  0
 33 34  1  0  0  0  0
 30 29  1  0  0  0  0
 34 35  1  0  0  0  0
 29 28  1  0  0  0  0
 34 36  1  0  0  0  0
 30 12  1  0  0  0  0
  2  1  1  0  0  0  0
 22 18  1  0  0  0  0
  2  3  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 25 27  1  0  0  0  0
 19 20  1  0  0  0  0
 16 15  1  0  0  0  0
 19 21  1  0  0  0  0
 12 11  1  0  0  0  0
 16 60  1  1  0  0  0
 11 10  1  0  0  0  0
 27 77  1  1  0  0  0
 10  9  1  0  0  0  0
 12 56  1  1  0  0  0
  9 30  1  0  0  0  0
  9 51  1  1  0  0  0
 15 14  1  0  0  0  0
 25 26  1  6  0  0  0
  9  7  1  0  0  0  0
 30 31  1  6  0  0  0
  7  8  1  0  0  0  0
 22 70  1  6  0  0  0
 18 63  1  1  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 14 57  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  7 47  1  6  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  0  0  0  0
  2 40  1  1  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
 23 71  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -5.0523   -0.9379    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -0.0601    4.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0658   -0.8971    5.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    1.1880    3.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    1.2019    2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.3594    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    2.1993    1.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2771    2.1906    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.9727    0.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8659    1.0164   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.3517   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -0.2805   -1.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3111   -0.7337   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.7365   -3.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.3469   -4.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -2.2802   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5277   -2.7850   -4.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -3.3873   -3.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4776   -4.4547   -4.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -3.9512   -5.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -5.6652   -4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -3.8163   -2.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2742   -4.3964   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.6294   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.6345   -2.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5905   -0.3456   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3078   -1.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7251   -0.4507    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.0050    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    0.7272   -0.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0875    2.0373   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    2.3947    4.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    3.2086    4.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    4.4497    5.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    4.1742    7.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    5.2803    5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7075    4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -0.3429    3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -1.4549    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.2714    5.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.7562    5.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.3096    5.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.2788    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.2915    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.4892    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    3.3013    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    3.1083    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.2331    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    2.9812    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.3893    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.0690    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.0425   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.4844   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.1084   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.3924   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.2017   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.3318   -4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.5431   -4.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.9255   -5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -3.1675   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -3.5130   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -1.9732   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -2.5800   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -3.0815   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -3.6666   -6.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -4.7123   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -6.4361   -4.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -6.0988   -3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -5.4975   -5.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -4.5827   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -4.8090   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -3.0503   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.0978   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.5167   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    0.0305   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.4632   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -2.2686   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -1.0203    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.4465   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -0.8727    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.6489    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.6721    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.8543   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.6274   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    3.0449    4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.0429    5.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.5854    5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    3.4772    3.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    5.1101    7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    3.6597    7.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.5673    7.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    5.5456    4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    6.2246    6.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727    4.7764    5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
  7  6  1  0
 27 13  1  0
  6  5  1  0
 17 16  1  0
  5  4  2  0
 25 24  1  0
  4  2  1  0
 25 16  1  0
  4 32  1  0
 27 28  1  0
 32 33  1  0
 13 12  1  0
 33 34  1  0
 30 29  1  0
 34 35  1  0
 29 28  1  0
 34 36  1  0
 30 12  1  0
  2  1  1  0
 22 18  1  0
  2  3  1  0
 22 24  1  0
 22 23  1  0
 18 17  1  0
 18 19  1  0
 25 27  1  0
 19 20  1  0
 16 15  1  0
 19 21  1  0
 12 11  1  0
 16 60  1  1
 11 10  1  0
 27 77  1  1
 10  9  1  0
 12 56  1  1
  9 30  1  0
  9 51  1  1
 15 14  1  0
 25 26  1  6
  9  7  1  0
 30 31  1  6
  7  8  1  0
 22 70  1  6
 18 63  1  1
 17 61  1  0
 17 62  1  0
 24 72  1  0
 24 73  1  0
 15 58  1  0
 15 59  1  0
 14 57  1  0
 29 80  1  0
 29 81  1  0
 28 78  1  0
 28 79  1  0
 11 54  1  0
 11 55  1  0
 10 52  1  0
 10 53  1  0
  7 47  1  6
  6 45  1  0
  6 46  1  0
  5 44  1  0
  2 40  1  1
  8 48  1  0
  8 49  1  0
  8 50  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
 23 71  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
M  END


  Mrv1652306212102303D          

 94 97  0  0  0  0            999 V2000
   -5.0523   -0.9379    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -0.0601    4.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0658   -0.8971    5.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    1.1880    3.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    1.2019    2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.3594    1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1812    2.1993    1.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2771    2.1906    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.9727    0.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8659    1.0164   -0.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0970    0.3517   -1.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1150   -0.2805   -1.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3111   -0.7337   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.7365   -3.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.3469   -4.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3468   -2.2802   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5277   -2.7850   -4.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6791   -3.3873   -3.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4776   -4.4547   -4.1001 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.1679   -3.9512   -5.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -5.6652   -4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -3.8163   -2.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2742   -4.3964   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.6294   -1.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7640   -1.6345   -2.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5905   -0.3456   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3078   -1.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7251   -0.4507    0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4609    0.0050    0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704    0.7272   -0.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0875    2.0373   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    2.3947    4.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7870    3.2086    4.8727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6668    4.4497    5.6642 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4850    4.1742    7.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    5.2803    5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7075    4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -0.3429    3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -1.4549    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.2714    5.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.7562    5.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.3096    5.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.2788    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.2915    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.4892    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    3.3013    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    3.1083    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.2331    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    2.9812    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.3893    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.0690    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.0425   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.4844   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.1084   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.3924   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.2017   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.3318   -4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.5431   -4.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.9255   -5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -3.1675   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -3.5130   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -1.9732   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -2.5800   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -3.0815   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -3.6666   -6.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -4.7123   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -6.4361   -4.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -6.0988   -3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -5.4975   -5.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -4.5827   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -4.8090   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -3.0503   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.0978   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.5167   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    0.0305   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.4632   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -2.2686   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -1.0203    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.4465   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -0.8727    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.6489    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.6721    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.8543   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.6274   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    3.0449    4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.0429    5.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.5854    5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    3.4772    3.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    5.1101    7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    3.6597    7.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.5673    7.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    5.5456    4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    6.2246    6.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727    4.7764    5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0  0  0  0
  7  6  1  0  0  0  0
 27 13  1  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  4  2  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 25 16  1  0  0  0  0
  4 32  1  0  0  0  0
 27 28  1  0  0  0  0
 32 33  1  0  0  0  0
 13 12  1  0  0  0  0
 33 34  1  0  0  0  0
 30 29  1  0  0  0  0
 34 35  1  0  0  0  0
 29 28  1  0  0  0  0
 34 36  1  0  0  0  0
 30 12  1  0  0  0  0
  2  1  1  0  0  0  0
 22 18  1  0  0  0  0
  2  3  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 25 27  1  0  0  0  0
 19 20  1  0  0  0  0
 16 15  1  0  0  0  0
 19 21  1  0  0  0  0
 12 11  1  0  0  0  0
 16 60  1  1  0  0  0
 11 10  1  0  0  0  0
 27 77  1  1  0  0  0
 10  9  1  0  0  0  0
 12 56  1  1  0  0  0
  9 30  1  0  0  0  0
  9 51  1  1  0  0  0
 15 14  1  0  0  0  0
 25 26  1  6  0  0  0
  9  7  1  0  0  0  0
 30 31  1  6  0  0  0
  7  8  1  0  0  0  0
 22 70  1  6  0  0  0
 18 63  1  1  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 14 57  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  7 47  1  6  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  0  0  0  0
  2 40  1  1  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
 23 71  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N2O/c1-22(2)24(17-19-34(6)7)11-10-23(3)27-14-15-28-26-13-12-25-20-30(35(8)9)31(36)21-33(25,5)29(26)16-18-32(27,28)4/h11,13,22-23,25,27-31,36H,10,12,14-21H2,1-9H3/b24-11+/t23-,25+,27-,28+,29+,30+,31+,32-,33+/m1/s1

> <INCHI_KEY>
KZTQGTBWBPDHGD-TYGOJESQSA-N

> <FORMULA>
C33H58N2O

> <MOLECULAR_WEIGHT>
498.84

> <EXACT_MASS>
498.454914496

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.22751159456826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,5S,7S,11R,14R,15R)-5-(dimethylamino)-14-[(2R,4E)-5-[2-(dimethylamino)ethyl]-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-4-ol

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
6.344808155666668

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57820032561013

> <JCHEM_PKA_STRONGEST_BASIC>
9.995473433040585

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
157.35989999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,5S,7S,11R,14R,15R)-5-(dimethylamino)-14-[(2R,4E)-5-[2-(dimethylamino)ethyl]-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -5.0523   -0.9379    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -0.0601    4.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0658   -0.8971    5.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    1.1880    3.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    1.2019    2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.3594    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    2.1993    1.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2771    2.1906    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.9727    0.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8659    1.0164   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.3517   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -0.2805   -1.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3111   -0.7337   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.7365   -3.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.3469   -4.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -2.2802   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5277   -2.7850   -4.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -3.3873   -3.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4776   -4.4547   -4.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -3.9512   -5.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -5.6652   -4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -3.8163   -2.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2742   -4.3964   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.6294   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.6345   -2.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5905   -0.3456   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3078   -1.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7251   -0.4507    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.0050    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    0.7272   -0.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0875    2.0373   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    2.3947    4.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    3.2086    4.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    4.4497    5.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    4.1742    7.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    5.2803    5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7075    4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -0.3429    3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -1.4549    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.2714    5.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.7562    5.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.3096    5.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.2788    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.2915    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.4892    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    3.3013    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    3.1083    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.2331    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    2.9812    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.3893    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.0690    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.0425   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.4844   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.1084   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.3924   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.2017   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.3318   -4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.5431   -4.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.9255   -5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -3.1675   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -3.5130   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -1.9732   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -2.5800   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -3.0815   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -3.6666   -6.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -4.7123   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -6.4361   -4.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -6.0988   -3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -5.4975   -5.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -4.5827   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -4.8090   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -3.0503   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.0978   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.5167   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    0.0305   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.4632   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -2.2686   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -1.0203    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.4465   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -0.8727    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.6489    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.6721    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.8543   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.6274   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    3.0449    4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.0429    5.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.5854    5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    3.4772    3.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    5.1101    7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    3.6597    7.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.5673    7.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    5.5456    4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    6.2246    6.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727    4.7764    5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
  7  6  1  0
 27 13  1  0
  6  5  1  0
 17 16  1  0
  5  4  2  0
 25 24  1  0
  4  2  1  0
 25 16  1  0
  4 32  1  0
 27 28  1  0
 32 33  1  0
 13 12  1  0
 33 34  1  0
 30 29  1  0
 34 35  1  0
 29 28  1  0
 34 36  1  0
 30 12  1  0
  2  1  1  0
 22 18  1  0
  2  3  1  0
 22 24  1  0
 22 23  1  0
 18 17  1  0
 18 19  1  0
 25 27  1  0
 19 20  1  0
 16 15  1  0
 19 21  1  0
 12 11  1  0
 16 60  1  1
 11 10  1  0
 27 77  1  1
 10  9  1  0
 12 56  1  1
  9 30  1  0
  9 51  1  1
 15 14  1  0
 25 26  1  6
  9  7  1  0
 30 31  1  6
  7  8  1  0
 22 70  1  6
 18 63  1  1
 17 61  1  0
 17 62  1  0
 24 72  1  0
 24 73  1  0
 15 58  1  0
 15 59  1  0
 14 57  1  0
 29 80  1  0
 29 81  1  0
 28 78  1  0
 28 79  1  0
 11 54  1  0
 11 55  1  0
 10 52  1  0
 10 53  1  0
  7 47  1  6
  6 45  1  0
  6 46  1  0
  5 44  1  0
  2 40  1  1
  8 48  1  0
  8 49  1  0
  8 50  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
 23 71  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.052  -0.938   3.647  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.186  -0.060   4.558  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.066  -0.897   5.182  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.607   1.188   3.886  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.224   1.202   2.591  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.664   2.359   1.802  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.181   2.199   1.365  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.277   2.191   2.602  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.950   0.973   0.436  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.866   1.016  -0.820  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.097   0.352  -1.967  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.115  -0.281  -1.289  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.311  -0.734  -2.094  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.346  -0.737  -3.438  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.451  -1.347  -4.244  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.347  -2.280  -3.411  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.528  -2.785  -4.267  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.679  -3.387  -3.438  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.478  -4.455  -4.100  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.168  -3.951  -5.290  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.723  -5.665  -4.430  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.192  -3.816  -2.037  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.274  -4.396  -1.302  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.644  -2.629  -1.236  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.764  -1.635  -2.057  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.590  -0.346  -2.322  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.447  -1.308  -1.241  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.725  -0.451   0.025  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.461   0.005   0.771  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.470   0.727  -0.166  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.087   2.037  -0.711  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.481   2.395   4.806  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.787   3.209   4.873  0.00  0.00           C+0
HETATM   34  N   UNK     0      -4.667   4.450   5.664  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.485   4.174   7.091  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.859   5.280   5.471  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.563  -1.708   4.236  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.821  -0.343   3.142  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.459  -1.455   2.885  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.848   0.271   5.369  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.480  -1.756   5.721  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.480  -0.310   5.897  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.379  -1.279   4.418  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.335   0.292   2.006  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.297   2.489   0.916  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.769   3.301   2.352  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.939   3.108   0.799  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.323   1.233   3.131  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.564   2.981   3.303  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.763   2.389   2.333  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.219   0.069   1.002  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.124   2.042  -1.105  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.804   0.484  -0.624  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.807   1.108  -2.705  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.713  -0.392  -2.483  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.264  -1.202  -0.813  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.518  -0.332  -4.014  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.034  -0.543  -4.708  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.006  -1.926  -5.063  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.740  -3.167  -3.168  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.122  -3.513  -4.978  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.933  -1.973  -4.885  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.402  -2.580  -3.248  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.786  -3.082  -5.042  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.473  -3.667  -6.088  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.849  -4.712  -5.687  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.403  -6.436  -4.812  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.248  -6.099  -3.546  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.955  -5.497  -5.191  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.413  -4.583  -2.119  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.843  -4.809  -1.984  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.080  -3.050  -0.394  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.477  -2.098  -0.756  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.404  -0.517  -3.032  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.060   0.031  -1.407  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.973   0.463  -2.724  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.049  -2.269  -0.877  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.351  -1.020   0.722  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.297   0.447  -0.230  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.982  -0.873   1.224  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.769   0.649   1.599  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.445   2.672   0.106  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.940   1.854  -1.372  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.367   2.627  -1.286  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.659   3.045   4.487  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.193   2.043   5.804  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.604   2.585   5.259  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.059   3.477   3.843  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.436   5.110   7.659  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.538   3.660   7.279  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.300   3.567   7.502  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.977   5.546   4.414  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.764   6.225   6.019  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.773   4.776   5.806  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3   40                                             
CONECT    3    2   41   42   43                                             
CONECT    4    5    2   32                                                  
CONECT    5    6    4   44                                                  
CONECT    6    7    5   45   46                                             
CONECT    7    6    9    8   47                                             
CONECT    8    7   48   49   50                                             
CONECT    9   10   30   51    7                                             
CONECT   10   11    9   52   53                                             
CONECT   11   12   10   54   55                                             
CONECT   12   13   30   11   56                                             
CONECT   13   14   27   12                                                  
CONECT   14   13   15   57                                                  
CONECT   15   16   14   58   59                                             
CONECT   16   17   25   15   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   22   17   19   63                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   64   65   66                                             
CONECT   21   19   67   68   69                                             
CONECT   22   18   24   23   70                                             
CONECT   23   22   71                                                       
CONECT   24   25   22   72   73                                             
CONECT   25   24   16   27   26                                             
CONECT   26   25   74   75   76                                             
CONECT   27   13   28   25   77                                             
CONECT   28   27   29   78   79                                             
CONECT   29   30   28   80   81                                             
CONECT   30   29   12    9   31                                             
CONECT   31   30   82   83   84                                             
CONECT   32    4   33   85   86                                             
CONECT   33   32   34   87   88                                             
CONECT   34   33   35   36                                                  
CONECT   35   34   89   90   91                                             
CONECT   36   34   92   93   94                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
   -5.0523   -0.9379    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -0.0601    4.5581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0658   -0.8971    5.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    1.1880    3.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    1.2019    2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.3594    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    2.1993    1.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2771    2.1906    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.9727    0.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8659    1.0164   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.3517   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -0.2805   -1.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3111   -0.7337   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.7365   -3.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.3469   -4.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -2.2802   -3.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5277   -2.7850   -4.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -3.3873   -3.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4776   -4.4547   -4.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -3.9512   -5.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -5.6652   -4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -3.8163   -2.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2742   -4.3964   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.6294   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.6345   -2.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5905   -0.3456   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -1.3078   -1.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7251   -0.4507    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.0050    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    0.7272   -0.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0875    2.0373   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    2.3947    4.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    3.2086    4.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    4.4497    5.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    4.1742    7.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    5.2803    5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7075    4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -0.3429    3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -1.4549    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.2714    5.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.7562    5.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.3096    5.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -1.2788    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.2915    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    2.4892    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    3.3013    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    3.1083    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.2331    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    2.9812    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.3893    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.0690    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.0425   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.4844   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.1084   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.3924   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.2017   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.3318   -4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.5431   -4.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -1.9255   -5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -3.1675   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -3.5130   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -1.9732   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -2.5800   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -3.0815   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -3.6666   -6.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -4.7123   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -6.4361   -4.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -6.0988   -3.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -5.4975   -5.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -4.5827   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -4.8090   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -3.0503   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.0978   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.5167   -3.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    0.0305   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.4632   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -2.2686   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -1.0203    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.4465   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -0.8727    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.6489    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.6721    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.8543   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.6274   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    3.0449    4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.0429    5.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.5854    5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589    3.4772    3.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    5.1101    7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    3.6597    7.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    3.5673    7.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    5.5456    4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    6.2246    6.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727    4.7764    5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
  7  6  1  0
 27 13  1  0
  6  5  1  0
 17 16  1  0
  5  4  2  0
 25 24  1  0
  4  2  1  0
 25 16  1  0
  4 32  1  0
 27 28  1  0
 32 33  1  0
 13 12  1  0
 33 34  1  0
 30 29  1  0
 34 35  1  0
 29 28  1  0
 34 36  1  0
 30 12  1  0
  2  1  1  0
 22 18  1  0
  2  3  1  0
 22 24  1  0
 22 23  1  0
 18 17  1  0
 18 19  1  0
 25 27  1  0
 19 20  1  0
 16 15  1  0
 19 21  1  0
 12 11  1  0
 16 60  1  1
 11 10  1  0
 27 77  1  1
 10  9  1  0
 12 56  1  1
  9 30  1  0
  9 51  1  1
 15 14  1  0
 25 26  1  6
  9  7  1  0
 30 31  1  6
  7  8  1  0
 22 70  1  6
 18 63  1  1
 17 61  1  0
 17 62  1  0
 24 72  1  0
 24 73  1  0
 15 58  1  0
 15 59  1  0
 14 57  1  0
 29 80  1  0
 29 81  1  0
 28 78  1  0
 28 79  1  0
 11 54  1  0
 11 55  1  0
 10 52  1  0
 10 53  1  0
  7 47  1  6
  6 45  1  0
  6 46  1  0
  5 44  1  0
  2 40  1  1
  8 48  1  0
  8 49  1  0
  8 50  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
 23 71  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₈N₂O

Average Mass

498.8400 Da

Monoisotopic Mass

498.45491 Da

IUPAC Name

(1R,2S,4S,5S,7S,11R,14R,15R)-5-(dimethylamino)-14-[(2R,4E)-5-[2-(dimethylamino)ethyl]-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-4-ol

Traditional Name

(1R,2S,4S,5S,7S,11R,14R,15R)-5-(dimethylamino)-14-[(2R,4E)-5-[2-(dimethylamino)ethyl]-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-4-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@@]2([H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C33H58N2O/c1-22(2)24(17-19-34(6)7)11-10-23(3)27-14-15-28-26-13-12-25-20-30(35(8)9)31(36)21-33(25,5)29(26)16-18-32(27,28)4/h11,13,22-23,25,27-31,36H,10,12,14-21H2,1-9H3/b24-11+/t23-,25+,27-,28+,29+,30+,31+,32-,33+/m1/s1

InChI Key

KZTQGTBWBPDHGD-TYGOJESQSA-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	Lu, Z., et al, J. Nat. Prod. 76, 2150 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
2-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclic alcohol
1,2-aminoalcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Alcohol
Amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7	ALOGPS
logP	6.34	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.71 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.36 m³·mol⁻¹	ChemAxon
Polarizability	64.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72945492

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu, Z., et al. (2013). Lu, Z., et al, J. Nat. Prod. 76, 2150 (2013). J. Nat. Prod..

Showing NP-Card for plakinamine M (NP0042976)

MOL for NP0042976 (plakinamine M)

3D MOL for NP0042976 (plakinamine M)

3D SDF for NP0042976 (plakinamine M)

3D-SDF for NP0042976 (plakinamine M)

PDB for NP0042976 (plakinamine M)

3D PDB for NP0042976 (plakinamine M)

SMILES for NP0042976 (plakinamine M)

INCHI for NP0042976 (plakinamine M)

Structure for NP0042976 (plakinamine M)

3D Structure for NP0042976 (plakinamine M)