Structure Database (LMSD)
Common Name
3beta-hydroxy-7-oxocholest-5-en-(25R)26-oic acid
Systematic Name
3β-hydroxy-7-oxocholest-5-en-(25R)26-oic acid
Synonyms
- 3betaH,7O-CA
LM ID
LMST04030239
Formula
Exact Mass
Calculate m/z
430.30831
Sum Composition
Status
Active
3D model of 3beta-hydroxy-7-oxocholest-5-en-(25R)26-oic acid
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)
QOEPZHFZXUROGV-BXDHRDAUSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,24+,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])CCC[C@@H](C)C(=O)O)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
453.46
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.92
Molar Refractivity
121.92
Admin
Created at
20th Jan 2021
Updated at
20th Jan 2021