Structure Database (LMSD)
Common Name
Dolichosterone
Systematic Name
6-oxo-24-methylene-5α-cholest-2α,3α,22R,23R-tetrol
Synonyms
LM ID
LMST01031307
Formula
Exact Mass
Calculate m/z
462.334525
Sum Composition
Status
Active
3D model of Dolichosterone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CYPKCRFYMBXYBU-NJSRRFNUSA-N
InChi (Click to copy)
InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3/t16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
[C@]12(CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)[C@H](O)C(=C)C(C)C)CC[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
482.19
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.87
Molar Refractivity
130.21
Admin
Created at
30th Dec 2022
Updated at
30th Dec 2022