Structure Database (LMSD)
Common Name
7alpha,12alpha,24-trihydroxycholest-4-en-3-one
Systematic Name
7α,12α,24-trihydroxycholest-4-en-3-one
Synonyms
- 4-cholesten-7alpha,12alpha,24-triol-3-one
LM ID
LMST04030171
Formula
Exact Mass
Calculate m/z
432.32396
Sum Composition
Status
Curated
3D model of 7alpha,12alpha,24-trihydroxycholest-4-en-3-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
String Representations
InChiKey (Click to copy)
JZKUXZQOULZTIJ-GZQVFMGISA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C)[C@@H](O)C[C@@]3([H])[C@@]([H])([C@H](O)CC4=CC(=O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CCC(O)C(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
456.10
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.37
Molar Refractivity
123.76
Admin
Created at
-
Updated at
-