Structure Database (LMSD)
Common Name
(20S)-Stigmasta-5-ene-3beta,7alpha,20-triol
Systematic Name
Stigmast-5-ene-3β,7α,20S-triol
Synonyms
- Stigmast-5-ene-3beta, 7alpha, 20xi-triol
LM ID
LMST01040270
Formula
Exact Mass
Calculate m/z
446.375995
Sum Composition
Status
Active
3D model of (20S)-Stigmasta-5-ene-3beta,7alpha,20-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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ailanthus altissimus
(#2768810)
Magnoliopsida
(#3398)
Antimicrobial constituents from fruits of Ailanthus altissima SWINGLE.,
Arch Pharm Res, 2005
Arch Pharm Res, 2005
Pubmed ID:
16276970
String Representations
InChiKey (Click to copy)
LFXFYKDBWOCRFD-IJSUCEOISA-N
InChi (Click to copy)
InChI=1S/C29H50O3/c1-7-19(18(2)3)10-15-29(6,32)25-9-8-22-26-23(12-14-28(22,25)5)27(4)13-11-21(30)16-20(27)17-24(26)31/h17-19,21-26,30-32H,7-16H2,1-6H3/t19-,21+,22+,23+,24-,25+,26+,27+,28+,29+/m1/s1
SMILES (Click to copy)
[C@@](O)([C@]1([H])[C@@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@H](O)CC4=C[C@@H](O)[C@@]3([H])[C@]2([H])CC1)(C)CC[C@@H](CC)C(C)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
484.55
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.97
Molar Refractivity
132.60
Admin
Created at
7th Feb 2021
Updated at
7th Feb 2021