Structure Database (LMSD)
Common Name
16beta,20S-dihydroxycholestan-3-one
Systematic Name
16β,20S-dihydroxy-5-α-cholestan-3-one
Synonyms
- 16S,20S-diydroxycholestane-3-dione
LM ID
LMST01010308
Formula
Exact Mass
Calculate m/z
418.344695
Sum Composition
Status
Active
3D model of 16beta,20S-dihydroxycholestan-3-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JTNSBTTTXGDDMP-RXROTWSNSA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h17-18,20-24,29-30H,6-16H2,1-5H3/t18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](O)(C)CCCC(C)C)[C@@H](O)C[C@@]4([H])[C@]3([H])CC[C@@]2([H])CC(=O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Leptogorgia sarmentosa
(#1502934)
Anthozoa
(#6101)
Isolation and structure elucidation of new cytotoxic steroids from the gorgonian Leptogorgia sarmentosa.,
Steroids, 2000
Steroids, 2000
Pubmed ID:
10639019
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
449.95
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.34
Molar Refractivity
121.95
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Created at
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Updated at
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