Structure Database (LMSD)
Common Name
3beta,4beta-dihydroxycholest-8(9)-en-23-one
Systematic Name
3β,4β-dihydroxycholest-8(9)-en-23-one
Synonyms
LM ID
LMST01010446
Formula
Exact Mass
Calculate m/z
416.329046
Sum Composition
Status
Curated
3D model of 3beta,4beta-dihydroxycholest-8(9)-en-23-one
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)
AALOHBFIUQFXDI-WDGFOIEYSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-16(2)14-18(28)15-17(3)20-8-9-21-19-6-7-23-25(30)24(29)11-13-27(23,5)22(19)10-12-26(20,21)4/h16-17,20-21,23-25,29-30H,6-15H2,1-5H3/t17-,20-,21+,23+,24+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@@H](O)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC(=O)CC(C)C)CC[C@@]21[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
447.31
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.26
Molar Refractivity
121.93
Admin
Created at
25th Dec 2020
Updated at
25th Dec 2020