Structure Database (LMSD)
Common Name
Viticosterone E
Systematic Name
25-acetoxy-2β,3β,14α,20,22R-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
- 20-hydroxyecdysone 25-acetate
LM ID
LMST01010598
Formula
Exact Mass
Calculate m/z
522.31927
Sum Composition
Status
Active
3D model of Viticosterone E
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)
DWHBRFSKXQCVDN-FORVDKSSSA-N
InChi (Click to copy)
InChI=1S/C29H46O8/c1-16(30)37-25(2,3)10-9-24(34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(OC(C)=O)(C)C)C)([H])[C@]21C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Vitex megapotamica
(#1365883)
Magnoliopsida
(#3398)
Pterosteron, polypodin B und ein neues ecdysonartiges steroid (viticosteron E) aus vitex megapotamica (verbenaceae),
Tetrahedron Letts, 1969
Tetrahedron Letts, 1969
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
Rotatable Bonds
7
Van der Waals Molecular Volume
523.22
Topological Polar Surface Area
144.52
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
4.14
Molar Refractivity
139.22
Admin
Created at
6th Oct 2023
Updated at
6th Oct 2023