NP-MRD: Showing NP-Card for 3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one (NP0025991)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:58:04 UTC

Updated at

2021-06-29 23:51:15 UTC

NP-MRD ID

NP0025991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one

Provided By

JEOL Database JEOL Logo

Description

3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one is found in Geodia japonica. 3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one was first documented in 2001 (Zhang, W.-H., et al.). Based on a literature review very few articles have been published on (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R,6S)-6-methyl-5-methylideneoctan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119583D          

 77 80  0  0  0  0            999 V2000
   -4.7361    0.0719    5.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.4178    5.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.0514    4.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8263    0.0682    3.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2854    0.5885    1.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    1.8357    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.5465    1.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4209   -1.7794    0.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9187   -2.4391   -0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3997   -1.7321   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796   -1.8300   -2.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3022   -3.2683   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -4.2567   -1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -3.4818   -3.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -2.4773   -4.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.7550   -5.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2493   -2.1942   -5.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9931   -2.3628   -6.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.7154   -4.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3740   -0.4822   -3.4988 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9188   -1.0369   -3.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0957   -0.1794   -4.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.0087   -2.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1608    0.4122   -1.5281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4877    0.4395   -0.1482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1251   -0.2724   -0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8679    0.4857   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.2432    6.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8755    1.3674    7.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -1.1295    7.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2925   -2.2943    6.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -0.3611    6.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    0.2172    4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    1.4117    3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.9372    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.8625    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.1850    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.8792    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.5911    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.3278    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.5866    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.8807    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.4974    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.4849    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -3.5160   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -2.2973   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.1794    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.4692   -2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -4.5021   -3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -2.3256   -6.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -3.8307   -5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.7546   -4.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -1.8347   -7.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335   -0.3521   -4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.1230   -5.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.5956   -3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.9480   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.4825   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.8835   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.2579   -5.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.5282   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.0630   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.8667   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.0378    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    1.4838    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.4941   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.0522   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    1.5320   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.3487    6.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    1.3133    8.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    2.3519    7.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    1.3055    7.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.1385    8.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -1.2933    7.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.1637    5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -3.2307    6.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -2.4001    5.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0  0  0  0
 26 10  1  0  0  0  0
 17 16  1  0  0  0  0
 21 23  1  0  0  0  0
 15 14  2  0  0  0  0
 14 12  1  0  0  0  0
 12 11  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 26  1  0  0  0  0
 16 15  1  0  0  0  0
 12 13  2  0  0  0  0
 17 18  1  0  0  0  0
 26 27  1  6  0  0  0
 21 20  1  0  0  0  0
  7  5  1  0  0  0  0
 21 22  1  6  0  0  0
  5  6  1  0  0  0  0
 23 11  1  0  0  0  0
  5  4  1  0  0  0  0
 21 15  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 19 17  1  0  0  0  0
  2 28  1  0  0  0  0
 19 20  1  0  0  0  0
 28 30  1  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 17 52  1  1  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 14 49  1  0  0  0  0
 18 53  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  1  0  0  0
 11 48  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 10 47  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  7 42  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
  5 38  1  6  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 28 69  1  6  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -4.7361    0.0719    5.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.4178    5.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.0514    4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.0682    3.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    0.5885    1.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    1.8357    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.5465    1.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4209   -1.7794    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -2.4391   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.7321   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796   -1.8300   -2.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3022   -3.2683   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -4.2567   -1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -3.4818   -3.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -2.4773   -4.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.7550   -5.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.1942   -5.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9931   -2.3628   -6.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.7154   -4.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.4822   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -1.0369   -3.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0957   -0.1794   -4.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.0087   -2.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1608    0.4122   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.4395   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.2724   -0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8679    0.4857   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.2432    6.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8755    1.3674    7.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -1.1295    7.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -2.2943    6.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -0.3611    6.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    0.2172    4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    1.4117    3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.9372    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.8625    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.1850    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.8792    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.5911    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.3278    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.5866    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.8807    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.4974    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.4849    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -3.5160   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -2.2973   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.1794    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.4692   -2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -4.5021   -3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -2.3256   -6.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -3.8307   -5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.7546   -4.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -1.8347   -7.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335   -0.3521   -4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.1230   -5.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.5956   -3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.9480   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.4825   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.8835   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.2579   -5.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.5282   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.0630   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.8667   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.0378    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    1.4838    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.4941   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.0522   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    1.5320   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.3487    6.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    1.3133    8.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    2.3519    7.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    1.3055    7.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.1385    8.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -1.2933    7.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.1637    5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -3.2307    6.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -2.4001    5.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 26 10  1  0
 17 16  1  0
 21 23  1  0
 15 14  2  0
 14 12  1  0
 12 11  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 26  1  0
 16 15  1  0
 12 13  2  0
 17 18  1  0
 26 27  1  6
 21 20  1  0
  7  5  1  0
 21 22  1  6
  5  6  1  0
 23 11  1  0
  5  4  1  0
 21 15  1  0
  4  3  1  0
  3  2  1  0
 19 17  1  0
  2 28  1  0
 19 20  1  0
 28 30  1  0
 23 24  1  0
 30 31  1  0
 11 10  1  0
  2  1  2  3
 26 25  1  0
 28 29  1  0
 19 54  1  0
 19 55  1  0
 17 52  1  1
 16 50  1  0
 16 51  1  0
 20 56  1  0
 20 57  1  0
 14 49  1  0
 18 53  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  1
 11 48  1  6
 25 64  1  0
 25 65  1  0
 24 62  1  0
 24 63  1  0
 10 47  1  1
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  7 42  1  1
 27 66  1  0
 27 67  1  0
 27 68  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  6 41  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 28 69  1  6
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  1 32  1  0
  1 33  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
M  END


  Mrv1652306192119583D          

 77 80  0  0  0  0            999 V2000
   -4.7361    0.0719    5.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.4178    5.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.0514    4.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8263    0.0682    3.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2854    0.5885    1.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    1.8357    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.5465    1.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4209   -1.7794    0.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9187   -2.4391   -0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3997   -1.7321   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796   -1.8300   -2.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3022   -3.2683   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -4.2567   -1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -3.4818   -3.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -2.4773   -4.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.7550   -5.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2493   -2.1942   -5.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9931   -2.3628   -6.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.7154   -4.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3740   -0.4822   -3.4988 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9188   -1.0369   -3.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0957   -0.1794   -4.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.0087   -2.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1608    0.4122   -1.5281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4877    0.4395   -0.1482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1251   -0.2724   -0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8679    0.4857   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.2432    6.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8755    1.3674    7.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -1.1295    7.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2925   -2.2943    6.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -0.3611    6.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    0.2172    4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    1.4117    3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.9372    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.8625    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.1850    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.8792    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.5911    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.3278    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.5866    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.8807    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.4974    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.4849    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -3.5160   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -2.2973   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.1794    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.4692   -2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -4.5021   -3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -2.3256   -6.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -3.8307   -5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.7546   -4.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -1.8347   -7.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335   -0.3521   -4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.1230   -5.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.5956   -3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.9480   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.4825   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.8835   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.2579   -5.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.5282   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.0630   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.8667   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.0378    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    1.4838    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.4941   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.0522   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    1.5320   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.3487    6.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    1.3133    8.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    2.3519    7.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    1.3055    7.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.1385    8.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -1.2933    7.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.1637    5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -3.2307    6.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -2.4001    5.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0  0  0  0
 26 10  1  0  0  0  0
 17 16  1  0  0  0  0
 21 23  1  0  0  0  0
 15 14  2  0  0  0  0
 14 12  1  0  0  0  0
 12 11  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 26  1  0  0  0  0
 16 15  1  0  0  0  0
 12 13  2  0  0  0  0
 17 18  1  0  0  0  0
 26 27  1  6  0  0  0
 21 20  1  0  0  0  0
  7  5  1  0  0  0  0
 21 22  1  6  0  0  0
  5  6  1  0  0  0  0
 23 11  1  0  0  0  0
  5  4  1  0  0  0  0
 21 15  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 19 17  1  0  0  0  0
  2 28  1  0  0  0  0
 19 20  1  0  0  0  0
 28 30  1  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 17 52  1  1  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 14 49  1  0  0  0  0
 18 53  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  1  0  0  0
 11 48  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 10 47  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  7 42  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
  5 38  1  6  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 28 69  1  6  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-7-18(2)19(3)8-9-20(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-18,20,22-25,27,30H,3,7-16H2,1-2,4-6H3/t18-,20+,22-,23+,24-,25-,27-,28-,29+/m0/s1

> <INCHI_KEY>
SKHJNKSCMROGMW-BRGPNUFLSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4735172708378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R,6S)-6-methyl-5-methylideneoctan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
6.933325583999999

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2707459230914

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.388330106635706

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3680983533849065

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.18759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R,6S)-6-methyl-5-methylideneoctan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -4.7361    0.0719    5.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.4178    5.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.0514    4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.0682    3.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    0.5885    1.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    1.8357    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.5465    1.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4209   -1.7794    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -2.4391   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.7321   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796   -1.8300   -2.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3022   -3.2683   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -4.2567   -1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -3.4818   -3.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -2.4773   -4.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.7550   -5.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.1942   -5.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9931   -2.3628   -6.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.7154   -4.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.4822   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -1.0369   -3.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0957   -0.1794   -4.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.0087   -2.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1608    0.4122   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.4395   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.2724   -0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8679    0.4857   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.2432    6.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8755    1.3674    7.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -1.1295    7.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -2.2943    6.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -0.3611    6.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    0.2172    4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    1.4117    3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.9372    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.8625    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.1850    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.8792    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.5911    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.3278    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.5866    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.8807    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.4974    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.4849    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -3.5160   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -2.2973   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.1794    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.4692   -2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -4.5021   -3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -2.3256   -6.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -3.8307   -5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.7546   -4.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -1.8347   -7.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335   -0.3521   -4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.1230   -5.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.5956   -3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.9480   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.4825   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.8835   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.2579   -5.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.5282   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.0630   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.8667   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.0378    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    1.4838    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.4941   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.0522   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    1.5320   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.3487    6.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    1.3133    8.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    2.3519    7.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    1.3055    7.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.1385    8.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -1.2933    7.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.1637    5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -3.2307    6.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -2.4001    5.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 26 10  1  0
 17 16  1  0
 21 23  1  0
 15 14  2  0
 14 12  1  0
 12 11  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 26  1  0
 16 15  1  0
 12 13  2  0
 17 18  1  0
 26 27  1  6
 21 20  1  0
  7  5  1  0
 21 22  1  6
  5  6  1  0
 23 11  1  0
  5  4  1  0
 21 15  1  0
  4  3  1  0
  3  2  1  0
 19 17  1  0
  2 28  1  0
 19 20  1  0
 28 30  1  0
 23 24  1  0
 30 31  1  0
 11 10  1  0
  2  1  2  3
 26 25  1  0
 28 29  1  0
 19 54  1  0
 19 55  1  0
 17 52  1  1
 16 50  1  0
 16 51  1  0
 20 56  1  0
 20 57  1  0
 14 49  1  0
 18 53  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  1
 11 48  1  6
 25 64  1  0
 25 65  1  0
 24 62  1  0
 24 63  1  0
 10 47  1  1
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  7 42  1  1
 27 66  1  0
 27 67  1  0
 27 68  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  6 41  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 28 69  1  6
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  1 32  1  0
  1 33  1  0
 29 70  1  0
 29 71  1  0
 29 72  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      -4.736   0.072   5.202  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437   0.418   5.255  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.762   1.051   4.054  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.826   0.068   3.334  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.285   0.589   1.973  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.423   1.836   2.189  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.512  -0.547   1.235  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.421  -1.779   0.961  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.919  -2.439  -0.329  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.400  -1.732  -0.621  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.980  -1.830  -2.041  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.302  -3.268  -2.436  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.779  -4.257  -1.928  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.246  -3.482  -3.558  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.952  -2.477  -4.104  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.838  -2.755  -5.300  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.249  -2.194  -5.125  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.993  -2.363  -6.329  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.211  -0.715  -4.755  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.374  -0.482  -3.499  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.919  -1.037  -3.576  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.096  -0.179  -4.566  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.297  -1.009  -2.124  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.161   0.412  -1.528  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.488   0.440  -0.148  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.125  -0.272  -0.163  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.868   0.486  -1.079  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.577   0.243   6.503  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.876   1.367   7.502  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.706  -1.129   7.197  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.293  -2.294   6.307  0.00  0.00           C+0
HETATM   32  H   UNK     0      -5.251  -0.361   6.053  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.326   0.217   4.301  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.518   1.412   3.344  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.215   1.937   4.395  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.383  -0.863   3.175  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.979  -0.185   3.984  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.150   0.879   1.364  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.937   2.591   2.789  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.194   2.328   1.242  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.517   1.587   2.693  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.293  -0.881   1.908  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.473  -1.497   0.840  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.363  -2.485   1.798  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.797  -3.516  -0.181  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.640  -2.297  -1.141  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.144  -2.179   0.058  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.241  -1.469  -2.764  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.298  -4.502  -3.925  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.376  -2.326  -6.199  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.910  -3.831  -5.507  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.773  -2.755  -4.341  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.568  -1.835  -7.027  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.234  -0.352  -4.593  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.822  -0.123  -5.593  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.360   0.596  -3.297  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.900  -0.948  -2.654  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.044  -0.483  -4.592  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.131   0.884  -4.307  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.471  -0.258  -5.592  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.017  -1.528  -1.469  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.599   1.063  -2.204  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.152   0.867  -1.422  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.155  -0.038   0.581  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.394   1.484   0.159  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.555   0.494  -2.126  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.873   0.052  -1.055  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.964   1.532  -0.772  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.523   0.349   6.213  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.196   1.313   8.359  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.746   2.352   7.039  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.901   1.306   7.883  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.063  -1.139   8.087  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.728  -1.293   7.558  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.269  -2.164   5.941  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.331  -3.231   6.872  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.956  -2.400   5.444  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    3   28    1                                                  
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5    7    6    4   38                                             
CONECT    6    5   39   40   41                                             
CONECT    7    8   26    5   42                                             
CONECT    8    9    7   43   44                                             
CONECT    9   10    8   45   46                                             
CONECT   10   26    9   11   47                                             
CONECT   11   12   23   10   48                                             
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12   49                                                  
CONECT   15   14   16   21                                                  
CONECT   16   17   15   50   51                                             
CONECT   17   16   18   19   52                                             
CONECT   18   17   53                                                       
CONECT   19   17   20   54   55                                             
CONECT   20   21   19   56   57                                             
CONECT   21   23   20   22   15                                             
CONECT   22   21   58   59   60                                             
CONECT   23   21   11   24   61                                             
CONECT   24   25   23   62   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   10    7   27   25                                             
CONECT   27   26   66   67   68                                             
CONECT   28    2   30   29   69                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   73   74                                             
CONECT   31   30   75   76   77                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -4.7361    0.0719    5.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.4178    5.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.0514    4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    0.0682    3.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    0.5885    1.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231    1.8357    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.5465    1.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4209   -1.7794    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -2.4391   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.7321   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796   -1.8300   -2.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3022   -3.2683   -2.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -4.2567   -1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -3.4818   -3.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -2.4773   -4.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.7550   -5.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.1942   -5.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9931   -2.3628   -6.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -0.7154   -4.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.4822   -3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -1.0369   -3.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0957   -0.1794   -4.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.0087   -2.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1608    0.4122   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.4395   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -0.2724   -0.1630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8679    0.4857   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.2432    6.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8755    1.3674    7.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -1.1295    7.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -2.2943    6.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509   -0.3611    6.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257    0.2172    4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    1.4117    3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.9372    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.8625    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -0.1850    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.8792    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    2.5911    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.3278    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.5866    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.8807    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.4974    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.4849    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -3.5160   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -2.2973   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -2.1794    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.4692   -2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -4.5021   -3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -2.3256   -6.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -3.8307   -5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.7546   -4.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -1.8347   -7.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335   -0.3521   -4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.1230   -5.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.5956   -3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.9480   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.4825   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.8835   -4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.2579   -5.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -1.5282   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    1.0630   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.8667   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.0378    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    1.4838    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.4941   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.0522   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    1.5320   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.3487    6.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    1.3133    8.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    2.3519    7.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    1.3055    7.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.1385    8.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -1.2933    7.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.1637    5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -3.2307    6.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -2.4001    5.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 26 10  1  0
 17 16  1  0
 21 23  1  0
 15 14  2  0
 14 12  1  0
 12 11  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 26  1  0
 16 15  1  0
 12 13  2  0
 17 18  1  0
 26 27  1  6
 21 20  1  0
  7  5  1  0
 21 22  1  6
  5  6  1  0
 23 11  1  0
  5  4  1  0
 21 15  1  0
  4  3  1  0
  3  2  1  0
 19 17  1  0
  2 28  1  0
 19 20  1  0
 28 30  1  0
 23 24  1  0
 30 31  1  0
 11 10  1  0
  2  1  2  3
 26 25  1  0
 28 29  1  0
 19 54  1  0
 19 55  1  0
 17 52  1  1
 16 50  1  0
 16 51  1  0
 20 56  1  0
 20 57  1  0
 14 49  1  0
 18 53  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  1
 11 48  1  6
 25 64  1  0
 25 65  1  0
 24 62  1  0
 24 63  1  0
 10 47  1  1
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  7 42  1  1
 27 66  1  0
 27 67  1  0
 27 68  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  6 41  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 28 69  1  6
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  1 32  1  0
  1 33  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₂

Average Mass

426.6850 Da

Monoisotopic Mass

426.34978 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R,6S)-6-methyl-5-methylideneoctan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R,6S)-6-methyl-5-methylideneoctan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C29H46O2/c1-7-18(2)19(3)8-9-20(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-18,20,22-25,27,30H,3,7-16H2,1-2,4-6H3/t18-,20+,22-,23+,24-,25-,27-,28-,29+/m0/s1

InChI Key

SKHJNKSCMROGMW-BRGPNUFLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Geodia japonica	JEOL database	Zhang, W.-H., et al, J. Nat. Prod. 64, 1489 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-oxosteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
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	5.73	ALOGPS
logP	6.93	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	17.39	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.19 m³·mol⁻¹	ChemAxon
Polarizability	53.47 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

9190633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11015448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, W.-H., et al. (2001). Zhang, W.-H., et al, J. Nat. Prod. 64, 1489 (2001). J. Nat. Prod..

Showing NP-Card for 3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one (NP0025991)

MOL for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

3D MOL for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

3D SDF for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

3D-SDF for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

PDB for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

3D PDB for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

SMILES for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

INCHI for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

Structure for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)

3D Structure for NP0025991 (3-Hydroxy-26-methylergosta-5,24(28)-dien-7-one)