Structure Database (LMSD)
Systematic Name
3β,24S-dihydroxycholesta-5,25-dien-7-one
Synonyms
LM ID
LMST01010625
Formula
Exact Mass
Calculate m/z
414.313396
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)
FGDZNQRIWYSFIL-FATIZPNWSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15,17,19-23,25,28-29H,1,6-14H2,2-5H3/t17-,19+,20-,21+,22+,23+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C(=O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@H](O)C(C)=C)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
444.67
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.03
Molar Refractivity
121.83
Admin
Created at
21st Feb 2025
Updated at
21st Feb 2025