Structure Database (LMSD)
Common Name
Bendigole B
Systematic Name
24-nor-12α-hydroxy-cholest-1,4-dien-3,22-dione
Synonyms
LM ID
LMST04060031
Status
Active
Exact Mass
Calculate m/z
356.235145
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ADAGZDQSLWVWDS-OZNMWJIMSA-N
InChi (Click to copy)
InChI=1S/C23H32O3/c1-13(14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h9-11,13,17-21,26H,5-8,12H2,1-4H3/t13-,17+,18-,19+,20+,21+,22+,23-/m1/s1
SMILES (Click to copy)
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)C(=O)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
372.83
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
4.39
Molar Refractivity
101.85
Admin
Created at
14th Dec 2020
Updated at
14th Dec 2020