Structure Database (LMSD)
Common Name
20S-Hydroxycholest-1-en-3,16-dione
Systematic Name
20S-Hydroxy-5-α-cholest-1-en-3,16-dione
Synonyms
LM ID
LMST01010309
Formula
Exact Mass
Calculate m/z
414.313395
Sum Composition
Status
Active
3D model of 20S-Hydroxycholest-1-en-3,16-dione
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
String Representations
InChiKey (Click to copy)
KIWJAFCOUILVDK-LVXDJYSUSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/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/h10,13,17-18,20-22,24,30H,6-9,11-12,14-16H2,1-5H3/t18-,20+,21-,22-,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(=O)C[C@@]4([H])[C@]3([H])CC[C@@]2([H])CC(=O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
444.67
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.03
Molar Refractivity
120.34
Admin
Created at
-
Updated at
22nd Mar 2022