Structure Database (LMSD)
Common Name
Zenkersterone
Systematic Name
(24R,25R)-6-oxo-2β,3β,14α 20R-tetrahydroxy-witha-7-enolide
Synonyms
- 2beta,3beta,14alpha 20R-tetrahydroxy-26(22)-olid-5beta-ergost-7-en-6-one
LM ID
LMST01160030
Formula
Exact Mass
Calculate m/z
506.28797
Sum Composition
Status
Curated
3D model of Zenkersterone
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
Penianthus zenkeri
(#2708930)
Magnoliopsida
(#3398)
The chemistry of the West and Central African Penianthus zenkeri Diels (Menispermaceae),
Phytochem Letts, 2020
Phytochem Letts, 2020
String Representations
InChiKey (Click to copy)
JEUYSWHJFSYMNR-ALAREOLYSA-N
InChi (Click to copy)
InChI=1S/C28H42O8/c1-14-10-22(36-23(32)15(14)2)26(5,33)20-7-9-27(34)17-11-21(31)28(35)13-19(30)18(29)12-25(28,4)16(17)6-8-24(20,27)3/h11,14-16,18-20,22,29-30,33-35H,6-10,12-13H2,1-5H3/t14-,15-,16+,18+,19-,20+,22-,24-,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C12=CC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)(O)[C@]3([H])OC(=O)[C@H](C)[C@H](C)C3)CC[C@@]21O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
5
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
493.56
Topological Polar Surface Area
146.59
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.36
Molar Refractivity
132.42
Admin
Created at
6th Feb 2021
Updated at
6th Feb 2021