NP-MRD: Showing NP-Card for 5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate (NP0024388)

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Record Information

Version

2.0

Created at

2021-06-19 16:46:59 UTC

Updated at

2021-06-29 23:48:41 UTC

NP-MRD ID

NP0024388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate

Provided By

JEOL Database JEOL Logo

Description

(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate is found in gorgonian Isis hippuris and Isis hippuris. 5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate was first documented in 2002 (Tanaka, J., et al.). Based on a literature review very few articles have been published on (1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118473D          

 89 94  0  0  0  0            999 V2000
   -4.1210   -1.6076   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -1.2005   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.4897    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -0.4699   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.0414    0.5387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1177    1.3916    1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4477    1.1640    1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.1773    2.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1935    2.2354    1.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796    2.7498    2.9652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4916    4.0685    3.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1673    4.9680    2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    4.5169    3.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4714    5.6871    4.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6236    5.2897    4.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1683    6.4416    5.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    4.6262    4.0920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1827    3.3811    3.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9444    3.6159    2.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4063    4.3720    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    0.8437    1.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1887    0.7285    1.0525 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3125   -0.5765    0.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8756   -1.0782   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9124   -1.9053   -1.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4734   -2.2913   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -3.2099   -1.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -4.0080   -2.4033 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1674   -3.4866   -1.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0417   -2.3973   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -4.5342   -0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2212   -3.9235    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -5.1608   -1.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8592   -6.1759   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -5.8621   -2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.2284    0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1243    1.1107   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -2.3655   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -0.7339   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   -2.0252   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.6771    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    2.0126    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    0.2349    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.5739    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    2.9283    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.0325    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    2.8515    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.4491    4.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    6.1426    4.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    6.4821    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    4.6038    5.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    6.8618    6.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    4.3522    4.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    5.3333    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    2.6539    4.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169    2.9507    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    3.8957    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    5.4038    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    4.4221    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    0.1782    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    0.6989    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.5707    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.3792   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.3207    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.7637    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.3073   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -1.4272   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -3.0041   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -2.7705   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -3.7790   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -3.5576   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -5.0678   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -1.6468   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -1.8826   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -2.8122   -2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -5.3558   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -3.1392    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -3.4854    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -4.6802    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -4.3692   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -5.6894    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -6.6728   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -6.9484   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789   -6.3360   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -5.1579   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -6.6405   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.6615   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.2645   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    2.1029   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 21  1  0  0  0  0
 19  8  1  0  0  0  0
 36 37  1  6  0  0  0
 13 11  1  0  0  0  0
 24 25  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 17 15  1  0  0  0  0
 25 27  1  0  0  0  0
 21 22  1  0  0  0  0
 27 29  1  0  0  0  0
 22 23  1  0  0  0  0
 29 31  1  0  0  0  0
  8  6  1  0  0  0  0
 31 33  1  0  0  0  0
 17 18  1  0  0  0  0
 33 34  1  0  0  0  0
 15 14  1  0  0  0  0
 33 35  1  0  0  0  0
 13 14  1  0  0  0  0
 19 18  1  0  0  0  0
  9 21  1  0  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
 36  5  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
  5  6  1  0  0  0  0
 29 30  1  6  0  0  0
 19 13  1  0  0  0  0
 15 16  1  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  6  0  0  0
 24 36  1  0  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  2  0  0  0  0
 13 12  1  6  0  0  0
 11 12  1  0  0  0  0
 21 60  1  1  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  1  0  0  0
  8 44  1  1  0  0  0
  9 45  1  6  0  0  0
  5 41  1  1  0  0  0
  6 42  1  6  0  0  0
 11 48  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 15 51  1  1  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 18 55  1  0  0  0  0
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 16 52  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
  7 43  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 25 66  1  6  0  0  0
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 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  1  0  0  0
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 35 85  1  0  0  0  0
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 32 77  1  0  0  0  0
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 32 79  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
   -4.1210   -1.6076   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -1.2005   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.4897    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -0.4699   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.0414    0.5387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1177    1.3916    1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4477    1.1640    1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.1773    2.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1935    2.2354    1.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796    2.7498    2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    4.0685    3.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1673    4.9680    2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    4.5169    3.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4714    5.6871    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    5.2897    4.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1683    6.4416    5.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    4.6262    4.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    3.3811    3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    3.6159    2.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4063    4.3720    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    0.8437    1.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1887    0.7285    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -0.5765    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -1.0782   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9124   -1.9053   -1.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4734   -2.2913   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -3.2099   -1.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -4.0080   -2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -3.4866   -1.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0417   -2.3973   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -4.5342   -0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2212   -3.9235    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -5.1608   -1.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8592   -6.1759   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -5.8621   -2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.2284    0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1243    1.1107   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -2.3655   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -0.7339   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   -2.0252   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.6771    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    2.0126    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    0.2349    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.5739    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    2.9283    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.0325    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    2.8515    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.4491    4.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    6.1426    4.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    6.4821    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    4.6038    5.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    6.8618    6.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192118473D          

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M  END
> <DATABASE_ID>
NP0024388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]23C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O5/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25-32(37-25)14-20(34)11-12-30(32,7)26(21)27(35)28(31(22,23)8)36-19(5)33/h16-18,20-28,34-35H,9-15H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+/m0/s1

> <INCHI_KEY>
GWPJTMJCOFKZDT-HVMHYOINSA-N

> <FORMULA>
C32H52O5

> <MOLECULAR_WEIGHT>
516.763

> <EXACT_MASS>
516.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.3653937307283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-17-yl acetate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.839349014

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.18352462012107

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85960182133347

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728257669111427

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
142.77159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
   -4.1210   -1.6076   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -1.2005   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -1.4897    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -0.4699   -0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.0414    0.5387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1177    1.3916    1.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4477    1.1640    1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.1773    2.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1935    2.2354    1.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796    2.7498    2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    4.0685    3.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1673    4.9680    2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    4.5169    3.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4714    5.6871    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    5.2897    4.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1683    6.4416    5.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    4.6262    4.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    3.3811    3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    3.6159    2.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4063    4.3720    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    0.8437    1.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1887    0.7285    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -0.5765    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -1.0782   -0.0570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9124   -1.9053   -1.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4734   -2.2913   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -3.2099   -1.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -4.0080   -2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -3.4866   -1.5122 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0417   -2.3973   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -4.5342   -0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2212   -3.9235    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -5.1608   -1.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8592   -6.1759   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -5.8621   -2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.2284    0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1243    1.1107   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -2.3655   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -0.7339   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   -2.0252   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.6771    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    2.0126    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    0.2349    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.5739    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    2.9283    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.0325    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    2.8515    2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.4491    4.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    6.1426    4.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    6.4821    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    4.6038    5.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    6.8618    6.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    4.3522    4.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    5.3333    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    2.6539    4.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169    2.9507    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    3.8957    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    5.4038    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    4.4221    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    0.1782    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    0.6989    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    1.5707    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.3792   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.3207    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -1.7637    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.3073   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -1.4272   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -3.0041   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -2.7705   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -3.7790   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -3.5576   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -5.0678   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -1.6468   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -1.8826   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -2.8122   -2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -5.3558   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -3.1392    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -3.4854    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -4.6802    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -4.3692   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -5.6894    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -6.6728   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -6.9484   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789   -6.3360   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -5.1579   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -6.6405   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.6615   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.2645   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    2.1029   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 21  1  0
 19  8  1  0
 36 37  1  6
 13 11  1  0
 24 25  1  0
 11 10  1  0
  9 10  1  0
 25 26  1  0
 17 15  1  0
 25 27  1  0
 21 22  1  0
 27 29  1  0
 22 23  1  0
 29 31  1  0
  8  6  1  0
 31 33  1  0
 17 18  1  0
 33 34  1  0
 15 14  1  0
 33 35  1  0
 13 14  1  0
 19 18  1  0
  9 21  1  0
 31 32  1  0
  5  4  1  0
 36  5  1  0
 27 28  1  0
 29 28  1  0
  5  6  1  0
 29 30  1  6
 19 13  1  0
 15 16  1  0
 24 23  1  0
 19 20  1  6
 24 36  1  0
  4  2  1  0
  6  7  1  0
  2  1  1  0
  8  9  1  0
  2  3  2  0
 13 12  1  6
 11 12  1  0
 21 60  1  1
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
  8 44  1  1
  9 45  1  6
  5 41  1  1
  6 42  1  6
 11 48  1  1
 10 46  1  0
 10 47  1  0
 17 53  1  0
 17 54  1  0
 15 51  1  1
 14 49  1  0
 14 50  1  0
 18 55  1  0
 18 56  1  0
 16 52  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
  7 43  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 25 66  1  6
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 31 76  1  1
 33 80  1  6
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
  1 38  1  0
  1 39  1  0
  1 40  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      -4.121  -1.608  -1.442  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.365  -1.200  -0.216  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.689  -1.490   0.929  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.266  -0.470  -0.554  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.472   0.041   0.539  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.118   1.392   1.001  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.448   1.164   1.481  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.322   2.177   2.090  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.194   2.235   1.747  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.980   2.750   2.965  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.492   4.069   3.437  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.167   4.968   2.382  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.934   4.517   3.214  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.471   5.687   4.005  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.624   5.290   4.912  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.168   6.442   5.548  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.717   4.626   4.092  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.183   3.381   3.391  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.944   3.616   2.460  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.406   4.372   1.190  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.704   0.844   1.349  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.189   0.729   1.052  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.313  -0.577   0.274  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.876  -1.078  -0.057  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.912  -1.905  -1.384  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.473  -2.291  -1.909  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.687  -3.210  -1.179  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.063  -4.008  -2.403  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.167  -3.487  -1.512  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.042  -2.397  -2.090  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.894  -4.534  -0.631  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.221  -3.924   0.739  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.148  -5.161  -1.315  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.859  -6.176  -0.409  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.794  -5.862  -2.633  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.008   0.228   0.102  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.124   1.111  -1.163  0.00  0.00           C+0
HETATM   38  H   UNK     0      -3.559  -2.365  -1.992  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.306  -0.734  -2.073  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.088  -2.025  -1.148  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.503  -0.677   1.369  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.239   2.013   0.109  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.532   0.235   1.779  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.397   1.574   3.008  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.348   2.928   0.912  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.913   2.033   3.792  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.042   2.852   2.715  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.049   4.449   4.283  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.679   6.143   4.614  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.794   6.482   3.320  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.277   4.604   5.694  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.456   6.862   6.060  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.553   4.352   4.747  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.135   5.333   3.365  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.918   2.654   4.170  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.017   2.951   2.830  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.274   3.896   0.723  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.697   5.404   1.414  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.604   4.422   0.446  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.514   0.178   2.208  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.792   0.699   1.966  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.546   1.571   0.449  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.895  -0.379  -0.630  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.853  -1.321   0.863  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.577  -1.764   0.750  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.393  -1.307  -2.166  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.005  -1.427  -2.309  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.406  -3.004  -2.739  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.071  -2.771  -1.127  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.257  -3.779  -0.357  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.945  -3.558  -3.384  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.830  -5.068  -2.398  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.469  -1.647  -2.642  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.599  -1.883  -1.303  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.764  -2.812  -2.799  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.189  -5.356  -0.437  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.980  -3.139   0.660  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.327  -3.485   1.192  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.583  -4.680   1.441  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.873  -4.369  -1.539  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.306  -5.689   0.463  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.676  -6.673  -0.944  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.167  -6.948  -0.058  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.679  -6.336  -3.072  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.412  -5.158  -3.377  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.039  -6.641  -2.477  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.391   0.662  -2.016  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.165   1.264  -1.466  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.313   2.103  -1.023  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   36    6   41                                             
CONECT    6    8    5    7   42                                             
CONECT    7    6   43                                                       
CONECT    8   19    6    9   44                                             
CONECT    9   10   21    8   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   13   10   12   48                                             
CONECT   12   13   11                                                       
CONECT   13   11   14   19   12                                             
CONECT   14   15   13   49   50                                             
CONECT   15   17   14   16   51                                             
CONECT   16   15   52                                                       
CONECT   17   15   18   53   54                                             
CONECT   18   17   19   55   56                                             
CONECT   19    8   18   13   20                                             
CONECT   20   19   57   58   59                                             
CONECT   21   36   22    9   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   25   23   36   65                                             
CONECT   25   24   26   27   66                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   29   28   70                                             
CONECT   28   27   29   71   72                                             
CONECT   29   27   31   28   30                                             
CONECT   30   29   73   74   75                                             
CONECT   31   29   33   32   76                                             
CONECT   32   31   77   78   79                                             
CONECT   33   31   34   35   80                                             
CONECT   34   33   81   82   83                                             
CONECT   35   33   84   85   86                                             
CONECT   36   21   37    5   24                                             
CONECT   37   36   87   88   89                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  188    0
END

RDKit          3D

89 94  0  0  0  0  0  0  0  0999 V2000
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  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-Dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-17-yl acetic acid	Generator
5b,6b-Epoxygorgostane-3b,11a,12b-triol 12-acetate	Generator
5b,6b-Epoxygorgostane-3b,11a,12b-triol 12-acetic acid	Generator
5beta,6beta-Epoxygorgostane-3beta,11alpha,12beta-triol 12-acetic acid	Generator
5Β,6β-epoxygorgostane-3β,11α,12β-triol 12-acetate	Generator
5Β,6β-epoxygorgostane-3β,11α,12β-triol 12-acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₅

Average Mass

516.7630 Da

Monoisotopic Mass

516.38147 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])[C@@]3([H])O[C@@]23C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O5/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25-32(37-25)14-20(34)11-12-30(32,7)26(21)27(35)28(31(22,23)8)36-19(5)33/h16-18,20-28,34-35H,9-15H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+/m0/s1

InChI Key

GWPJTMJCOFKZDT-HVMHYOINSA-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
gorgonian Isis hippuris	JEOL database	Tanaka, J., et al, Tetrahedron 58, 6259 (2002)
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.95	ALOGPS
logP	4.84	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.77 m³·mol⁻¹	ChemAxon
Polarizability	61.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

9213770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11038597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, J., et al. (2002). Tanaka, J., et al, Tetrahedron 58, 6259 (2002). Tetrahedron.

Showing NP-Card for 5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate (NP0024388)

MOL for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

3D MOL for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

3D SDF for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

3D-SDF for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

PDB for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

3D PDB for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

SMILES for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

INCHI for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

Structure for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)

3D Structure for NP0024388 (5beta,6beta-epoxygorgostane-3beta,11alpha,12beta-triol 12-acetate)