Structure Database (LMSD)
Systematic Name
12β,16β,20R-trihydroxy-cholest-1,4-dien-3-one
Synonyms
- 12beta,16beta,20alpha-trihydroxy-cholest-1,4-dien-3-one
LM ID
LMST01010339
Formula
Exact Mass
Calculate m/z
430.30831
Sum Composition
Status
Curated
3D model of
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
String Representations
InChiKey (Click to copy)
VMYXEDHXCHZEOG-KFXBGMTHSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24-,25+,26-,27-/m1/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](O)[C@]1(C)[C@@]([H])([C@](C)(O)CCCC(C)C)[C@@H](O)C[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
453.46
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.29
Molar Refractivity
123.73
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Created at
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Updated at
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