NP-MRD: Showing NP-Card for sodwanone S (NP0028441)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:20:00 UTC

Updated at

2021-06-29 23:55:14 UTC

NP-MRD ID

NP0028441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sodwanone S

Provided By

JEOL Database JEOL Logo

Description

sodwanone S is found in Axinella weltneri. sodwanone S was first documented in 2005 (PMID: 16124780). Based on a literature review very few articles have been published on Sodwanone S.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122203D          

 85 88  0  0  0  0            999 V2000
   -0.7000    1.1471   -4.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.0112   -3.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1424    2.9524   -3.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6077    3.8716   -2.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0776    3.0566   -1.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    3.7349    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.9171    0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3202    6.1611   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    5.0371    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    4.8528   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3738    5.8848   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    3.4983   -0.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5267    2.4100   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.2373   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.1939   -2.6980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8992    0.4529   -3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.0963   -2.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -0.5672   -0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3391   -1.8613   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8453   -1.6145    0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1041   -0.4181    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.3364   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -2.8806    0.6338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7160   -3.5053    1.7625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3239   -3.9032    1.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3090   -4.5277    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -5.7263    2.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8243   -6.0453    3.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -6.8791    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -5.5668    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -6.4890    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.2081    0.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8016   -3.2475    0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5143   -2.6920    0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9838   -1.8048    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.5446   -5.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.7823   -5.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.4786   -4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    2.6583   -4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    3.5730   -4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.3673   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    4.5847   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    4.4581   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.3312   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    6.1081    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    7.0832    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    6.2623   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    5.9261    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    5.0891    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    4.1558    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    5.0265   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    6.7373   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    3.1640    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.6331   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    1.7540   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -0.3110   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0718   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1486   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.6897   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.5297   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.8120   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.1624    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -2.5057   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.5202    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.2796    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -0.5288    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -1.1911   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -3.6170   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.6597    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -4.3985    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.8367    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.6177    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -5.2155    3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -6.1949    4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -6.9425    3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -7.8443    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -6.9270    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -6.7563    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -3.8153    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -4.3586    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -2.4123   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -3.7447   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.3720    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -1.3564    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.9944    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0
 32 33  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 34 19  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 20  1  0  0  0  0
 20 19  1  0  0  0  0
 34 33  1  0  0  0  0
 14 15  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 15  1  0  0  0  0
 30 31  2  0  0  0  0
 10 11  1  0  0  0  0
 15 17  1  1  0  0  0
 34 25  1  0  0  0  0
 20 21  1  0  0  0  0
 19 18  1  0  0  0  0
 27 28  1  1  0  0  0
 27 30  1  0  0  0  0
  7  8  1  6  0  0  0
 18 17  1  0  0  0  0
  5 44  1  1  0  0  0
 26 25  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
 34 35  1  1  0  0  0
  6  7  1  0  0  0  0
 27 29  1  0  0  0  0
 30 32  1  0  0  0  0
 25 72  1  6  0  0  0
  7 10  1  0  0  0  0
 20 22  1  6  0  0  0
  6  5  1  0  0  0  0
 15 16  1  0  0  0  0
  7  9  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 19 63  1  6  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 10 51  1  6  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  2 39  1  6  0  0  0
 11 52  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 22 67  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -0.7000    1.1471   -4.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.0112   -3.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1424    2.9524   -3.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    3.8716   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    3.0566   -1.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    3.7349    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.9171    0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3202    6.1611   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    5.0371    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    4.8528   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3738    5.8848   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    3.4983   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.4100   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.2373   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.1939   -2.6980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8992    0.4529   -3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.0963   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.5672   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.8613   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8453   -1.6145    0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1041   -0.4181    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.3364   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -2.8806    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -3.5053    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -3.9032    1.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3090   -4.5277    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -5.7263    2.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8243   -6.0453    3.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -6.8791    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -5.5668    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -6.4890    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.2081    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.2475    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -2.6920    0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9838   -1.8048    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.5446   -5.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.7823   -5.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.4786   -4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    2.6583   -4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    3.5730   -4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.3673   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    4.5847   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    4.4581   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.3312   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    6.1081    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    7.0832    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    6.2623   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    5.9261    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    5.0891    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    4.1558    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    5.0265   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    6.7373   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    3.1640    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.6331   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    1.7540   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -0.3110   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0718   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1486   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.6897   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.5297   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.8120   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.1624    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -2.5057   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.5202    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.2796    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -0.5288    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -1.1911   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -3.6170   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.6597    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -4.3985    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.8367    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.6177    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -5.2155    3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -6.1949    4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -6.9425    3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -7.8443    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -6.9270    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -6.7563    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -3.8153    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -4.3586    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -2.4123   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -3.7447   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.3720    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -1.3564    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.9944    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
 32 33  1  0
 12 13  1  0
 14 13  2  0
 14  5  1  0
 34 19  1  0
 25 24  1  0
 24 23  1  0
 23 20  1  0
 20 19  1  0
 34 33  1  0
 14 15  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 15  1  0
 30 31  2  0
 10 11  1  0
 15 17  1  1
 34 25  1  0
 20 21  1  0
 19 18  1  0
 27 28  1  1
 27 30  1  0
  7  8  1  6
 18 17  1  0
  5 44  1  1
 26 25  1  0
  2  1  1  0
 26 27  1  0
 34 35  1  1
  6  7  1  0
 27 29  1  0
 30 32  1  0
 25 72  1  6
  7 10  1  0
 20 22  1  6
  6  5  1  0
 15 16  1  0
  7  9  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 24 70  1  0
 24 71  1  0
 23 68  1  0
 23 69  1  0
 19 63  1  6
 18 61  1  0
 18 62  1  0
 17 59  1  0
 17 60  1  0
 10 51  1  6
 12 53  1  0
 12 54  1  0
 13 55  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 39  1  6
 11 52  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 22 67  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
M  END


  Mrv1652306192122203D          

 85 88  0  0  0  0            999 V2000
   -0.7000    1.1471   -4.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.0112   -3.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1424    2.9524   -3.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6077    3.8716   -2.1395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0776    3.0566   -1.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    3.7349    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.9171    0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3202    6.1611   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    5.0371    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    4.8528   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3738    5.8848   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    3.4983   -0.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5267    2.4100   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.2373   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.1939   -2.6980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8992    0.4529   -3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.0963   -2.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -0.5672   -0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3391   -1.8613   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8453   -1.6145    0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1041   -0.4181    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.3364   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -2.8806    0.6338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7160   -3.5053    1.7625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3239   -3.9032    1.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3090   -4.5277    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -5.7263    2.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8243   -6.0453    3.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -6.8791    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -5.5668    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -6.4890    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.2081    0.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8016   -3.2475    0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5143   -2.6920    0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9838   -1.8048    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.5446   -5.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.7823   -5.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.4786   -4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    2.6583   -4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    3.5730   -4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.3673   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    4.5847   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    4.4581   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.3312   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    6.1081    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    7.0832    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    6.2623   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    5.9261    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    5.0891    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    4.1558    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    5.0265   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    6.7373   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    3.1640    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.6331   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    1.7540   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -0.3110   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0718   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1486   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.6897   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.5297   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.8120   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.1624    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -2.5057   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.5202    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.2796    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -0.5288    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -1.1911   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -3.6170   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.6597    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -4.3985    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.8367    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.6177    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -5.2155    3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -6.1949    4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -6.9425    3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -7.8443    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -6.9270    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -6.7563    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -3.8153    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -4.3586    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -2.4123   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -3.7447   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.3720    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -1.3564    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.9944    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0
 32 33  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 34 19  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 20  1  0  0  0  0
 20 19  1  0  0  0  0
 34 33  1  0  0  0  0
 14 15  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 15  1  0  0  0  0
 30 31  2  0  0  0  0
 10 11  1  0  0  0  0
 15 17  1  1  0  0  0
 34 25  1  0  0  0  0
 20 21  1  0  0  0  0
 19 18  1  0  0  0  0
 27 28  1  1  0  0  0
 27 30  1  0  0  0  0
  7  8  1  6  0  0  0
 18 17  1  0  0  0  0
  5 44  1  1  0  0  0
 26 25  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
 34 35  1  1  0  0  0
  6  7  1  0  0  0  0
 27 29  1  0  0  0  0
 30 32  1  0  0  0  0
 25 72  1  6  0  0  0
  7 10  1  0  0  0  0
 20 22  1  6  0  0  0
  6  5  1  0  0  0  0
 15 16  1  0  0  0  0
  7  9  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 19 63  1  6  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 10 51  1  6  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  2 39  1  6  0  0  0
 11 52  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 22 67  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])=C2[C@@]([H])(OC1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC(C(=O)C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-19-9-11-21-20(10-12-23(31)26(2,3)34-21)28(19,6)16-13-22-29(7)17-14-24(32)27(4,5)35-25(29)15-18-30(22,8)33/h10,19,21-23,25,31,33H,9,11-18H2,1-8H3/t19-,21-,22-,23-,25-,28-,29-,30-/m0/s1

> <INCHI_KEY>
KKTMKQNIICOHDR-UDZSLJHISA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.725

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.23651034195299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,6S,7S,9aS)-6-{2-[(3S,6S,7S,9aS)-3-hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
4.936383833999999

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.8257087405083

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.885946862420901

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9018095109891666

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
139.67260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,6S,7S,9aS)-6-{2-[(3S,6S,7S,9aS)-3-hydroxy-2,2,6,7-tetramethyl-3,4,7,8,9,9a-hexahydro-1-benzoxepin-6-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -0.7000    1.1471   -4.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.0112   -3.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1424    2.9524   -3.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    3.8716   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    3.0566   -1.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    3.7349    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.9171    0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3202    6.1611   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    5.0371    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    4.8528   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3738    5.8848   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    3.4983   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.4100   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.2373   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.1939   -2.6980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8992    0.4529   -3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.0963   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.5672   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.8613   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8453   -1.6145    0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1041   -0.4181    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.3364   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -2.8806    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -3.5053    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -3.9032    1.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3090   -4.5277    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -5.7263    2.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8243   -6.0453    3.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -6.8791    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -5.5668    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -6.4890    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.2081    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.2475    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -2.6920    0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9838   -1.8048    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.5446   -5.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.7823   -5.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.4786   -4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    2.6583   -4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    3.5730   -4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.3673   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    4.5847   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    4.4581   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.3312   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    6.1081    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    7.0832    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    6.2623   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    5.9261    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    5.0891    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    4.1558    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    5.0265   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    6.7373   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    3.1640    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.6331   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    1.7540   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -0.3110   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0718   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1486   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.6897   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.5297   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.8120   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.1624    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -2.5057   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.5202    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.2796    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -0.5288    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -1.1911   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -3.6170   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.6597    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -4.3985    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.8367    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.6177    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -5.2155    3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -6.1949    4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -6.9425    3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -7.8443    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -6.9270    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -6.7563    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -3.8153    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -4.3586    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -2.4123   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -3.7447   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.3720    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -1.3564    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.9944    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
 32 33  1  0
 12 13  1  0
 14 13  2  0
 14  5  1  0
 34 19  1  0
 25 24  1  0
 24 23  1  0
 23 20  1  0
 20 19  1  0
 34 33  1  0
 14 15  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 15  1  0
 30 31  2  0
 10 11  1  0
 15 17  1  1
 34 25  1  0
 20 21  1  0
 19 18  1  0
 27 28  1  1
 27 30  1  0
  7  8  1  6
 18 17  1  0
  5 44  1  1
 26 25  1  0
  2  1  1  0
 26 27  1  0
 34 35  1  1
  6  7  1  0
 27 29  1  0
 30 32  1  0
 25 72  1  6
  7 10  1  0
 20 22  1  6
  6  5  1  0
 15 16  1  0
  7  9  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 24 70  1  0
 24 71  1  0
 23 68  1  0
 23 69  1  0
 19 63  1  6
 18 61  1  0
 18 62  1  0
 17 59  1  0
 17 60  1  0
 10 51  1  6
 12 53  1  0
 12 54  1  0
 13 55  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 39  1  6
 11 52  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 22 67  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
  9 48  1  0
  9 49  1  0
  9 50  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      -0.700   1.147  -4.903  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.057   2.011  -3.807  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.142   2.952  -3.236  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.608   3.872  -2.139  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.078   3.057  -1.051  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.361   3.735   0.164  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.155   4.917   0.240  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.320   6.161  -0.109  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.497   5.037   1.742  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.444   4.853  -0.614  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.374   5.885  -0.256  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.153   3.498  -0.511  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.527   2.410  -1.335  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.223   2.237  -1.642  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.730   1.194  -2.698  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.899   0.453  -3.411  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.181   0.096  -2.044  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.402  -0.567  -0.780  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.339  -1.861  -0.307  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.845  -1.615   0.071  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.104  -0.418   0.997  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.554  -1.336  -1.152  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.506  -2.881   0.634  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.716  -3.505   1.763  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.324  -3.903   1.283  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.309  -4.528   2.405  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.035  -5.726   2.133  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.824  -6.045   3.408  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.061  -6.879   1.856  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.046  -5.567   0.984  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.331  -6.489   0.218  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.692  -4.208   0.833  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.802  -3.248   0.046  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.514  -2.692   0.764  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.984  -1.805   1.942  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.040   0.545  -5.436  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.186   1.782  -5.652  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.465   0.479  -4.496  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.676   2.658  -4.312  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.553   3.573  -4.042  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.982   2.367  -2.842  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.091   4.585  -2.590  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.431   4.458  -1.716  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.667   2.331  -0.707  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.671   6.108   0.355  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.808   7.083   0.226  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.161   6.262  -1.185  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.095   5.926   1.965  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.580   5.089   2.342  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.038   4.156   2.103  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.200   5.027  -1.669  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.978   6.737  -0.504  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.270   3.164   0.525  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.179   3.633  -0.880  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.277   1.754  -1.769  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.533  -0.311  -4.105  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.554  -0.072  -2.709  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.519   1.149  -3.989  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.377  -0.690  -2.784  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.154   0.530  -1.801  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.443  -0.812  -0.989  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.422   0.162   0.036  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.379  -2.506  -1.200  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.756   0.520   0.557  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.182  -0.280   1.150  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.653  -0.529   1.982  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.491  -1.191  -0.935  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.631  -3.617  -0.172  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.526  -2.660   0.974  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.242  -4.399   2.123  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.660  -2.837   2.629  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.454  -4.618   0.460  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.486  -5.215   3.682  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.149  -6.195   4.258  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.442  -6.942   3.290  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.579  -7.844   1.822  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.716  -6.927   2.628  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.453  -6.756   0.897  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.981  -3.815   1.810  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.629  -4.359   0.282  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.446  -2.412  -0.248  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.499  -3.745  -0.886  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.556  -2.372   2.683  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.152  -1.356   2.484  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.637  -0.994   1.603  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   15    1   39                                             
CONECT    3    4    2   40   41                                             
CONECT    4    5    3   42   43                                             
CONECT    5   14    4   44    6                                             
CONECT    6    7    5                                                       
CONECT    7    8    6   10    9                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   48   49   50                                             
CONECT   10   12   11    7   51                                             
CONECT   11   10   52                                                       
CONECT   12   10   13   53   54                                             
CONECT   13   12   14   55                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14    2   17   16                                             
CONECT   16   15   56   57   58                                             
CONECT   17   15   18   59   60                                             
CONECT   18   19   17   61   62                                             
CONECT   19   34   20   18   63                                             
CONECT   20   23   19   21   22                                             
CONECT   21   20   64   65   66                                             
CONECT   22   20   67                                                       
CONECT   23   24   20   68   69                                             
CONECT   24   25   23   70   71                                             
CONECT   25   24   34   26   72                                             
CONECT   26   25   27                                                       
CONECT   27   28   30   26   29                                             
CONECT   28   27   73   74   75                                             
CONECT   29   27   76   77   78                                             
CONECT   30   31   27   32                                                  
CONECT   31   30                                                            
CONECT   32   33   30   79   80                                             
CONECT   33   32   34   81   82                                             
CONECT   34   19   33   25   35                                             
CONECT   35   34   83   84   85                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
   -0.7000    1.1471   -4.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.0112   -3.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1424    2.9524   -3.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    3.8716   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    3.0566   -1.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    3.7349    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.9171    0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3202    6.1611   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    5.0371    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    4.8528   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3738    5.8848   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    3.4983   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.4100   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.2373   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.1939   -2.6980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8992    0.4529   -3.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.0963   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.5672   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.8613   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8453   -1.6145    0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1041   -0.4181    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -1.3364   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -2.8806    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -3.5053    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -3.9032    1.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3090   -4.5277    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -5.7263    2.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8243   -6.0453    3.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -6.8791    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -5.5668    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -6.4890    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.2081    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.2475    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -2.6920    0.7642 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9838   -1.8048    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.5446   -5.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.7823   -5.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.4786   -4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    2.6583   -4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    3.5730   -4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    2.3673   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    4.5847   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    4.4581   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.3312   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    6.1081    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    7.0832    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    6.2623   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    5.9261    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    5.0891    2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    4.1558    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    5.0265   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    6.7373   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    3.1640    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.6331   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    1.7540   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -0.3110   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0718   -2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1486   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.6897   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.5297   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.8120   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.1624    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -2.5057   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.5202    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.2796    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -0.5288    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -1.1911   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -3.6170   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.6597    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -4.3985    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.8367    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -4.6177    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -5.2155    3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -6.1949    4.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -6.9425    3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -7.8443    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -6.9270    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -6.7563    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -3.8153    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -4.3586    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -2.4123   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -3.7447   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.3720    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -1.3564    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -0.9944    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
 32 33  1  0
 12 13  1  0
 14 13  2  0
 14  5  1  0
 34 19  1  0
 25 24  1  0
 24 23  1  0
 23 20  1  0
 20 19  1  0
 34 33  1  0
 14 15  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 15  1  0
 30 31  2  0
 10 11  1  0
 15 17  1  1
 34 25  1  0
 20 21  1  0
 19 18  1  0
 27 28  1  1
 27 30  1  0
  7  8  1  6
 18 17  1  0
  5 44  1  1
 26 25  1  0
  2  1  1  0
 26 27  1  0
 34 35  1  1
  6  7  1  0
 27 29  1  0
 30 32  1  0
 25 72  1  6
  7 10  1  0
 20 22  1  6
  6  5  1  0
 15 16  1  0
  7  9  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 24 70  1  0
 24 71  1  0
 23 68  1  0
 23 69  1  0
 19 63  1  6
 18 61  1  0
 18 62  1  0
 17 59  1  0
 17 60  1  0
 10 51  1  6
 12 53  1  0
 12 54  1  0
 13 55  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 39  1  6
 11 52  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 22 67  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₅

Average Mass

490.7250 Da

Monoisotopic Mass

490.36582 Da

IUPAC Name

(5aS,6S,7S,9aS)-6-{2-[(3S,6S,7S,9aS)-3-hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-one

Traditional Name

(5aS,6S,7S,9aS)-6-{2-[(3S,6S,7S,9aS)-3-hydroxy-2,2,6,7-tetramethyl-3,4,7,8,9,9a-hexahydro-1-benzoxepin-6-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-1-benzoxepin-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])=C2[C@@]([H])(OC1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC(C(=O)C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O5/c1-19-9-11-21-20(10-12-23(31)26(2,3)34-21)28(19,6)16-13-22-29(7)17-14-24(32)27(4,5)35-25(29)15-18-30(22,8)33/h10,19,21-23,25,31,33H,9,11-18H2,1-8H3/t19-,21-,22-,23-,25-,28-,29-,30-/m0/s1

InChI Key

KKTMKQNIICOHDR-UDZSLJHISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Axinella weltneri	JEOL database	Bon, C. F.-L., et al, J. Nat. Prod. 68, 1284 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Cyclic ketone
Dialkyl ether
Ether
Oxacycle
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	5.62	ALOGPS
logP	4.94	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	139.67 m³·mol⁻¹	ChemAxon
Polarizability	57.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9715216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11540437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Funel-Le Bon C, Berrue F, Thomas OP, Reyes F, Amade P: Sodwanone S, a triterpene from the marine sponge Axinella weltneri. J Nat Prod. 2005 Aug;68(8):1284-7. doi: 10.1021/np050100o. [PubMed:16124780 ]
Bon, C. F.-L., et al. (2005). Bon, C. F.-L., et al, J. Nat. Prod. 68, 1284 (2005). J. Nat. Prod..

Showing NP-Card for sodwanone S (NP0028441)

MOL for NP0028441 (sodwanone S)

3D MOL for NP0028441 (sodwanone S)

3D SDF for NP0028441 (sodwanone S)

3D-SDF for NP0028441 (sodwanone S)

PDB for NP0028441 (sodwanone S)

3D PDB for NP0028441 (sodwanone S)

SMILES for NP0028441 (sodwanone S)

INCHI for NP0028441 (sodwanone S)

Structure for NP0028441 (sodwanone S)

3D Structure for NP0028441 (sodwanone S)