Structure Database (LMSD)
Common Name
(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol
Systematic Name
Stigmastane-3β,5α,6β-triol
Synonyms
LM ID
LMST01040240
Formula
Exact Mass
Calculate m/z
448.391645
Sum Composition
Status
Curated
3D model of (3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol
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)
VGSSUFQMXBFFTM-METNKUIYSA-N
InChi (Click to copy)
InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC[C@@H](CC)C(C)C)CC[C@]13[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
487.19
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
7.05
Molar Refractivity
132.63
Admin
Created at
-
Updated at
8th Mar 2021