Structure Database (LMSD)
Common Name
5,6alpha-epoxy-petrosterol
Systematic Name
(25R)-5α,6α-epoxy-24R,26R-dimethyl-26,27-cyclo-cholestan-3β-ol
Synonyms
LM ID
LMST01110017
Formula
Exact Mass
Calculate m/z
428.36543
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 5,6alpha-epoxy-petrosterol
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)
QPZGFCIOPOCRRK-JCNUMBOPSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-17(21-14-19(21)3)6-7-18(2)23-8-9-24-22-15-26-29(31-26)16-20(30)10-13-28(29,5)25(22)11-12-27(23,24)4/h17-26,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)[C@@H]3C[C@H]3C)CC[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
6
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
453.68
Topological Polar Surface Area
32.76
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.71
Molar Refractivity
127.09
Admin
Created at
-
Updated at
22nd Mar 2022