Structure Database (LMSD)
Common Name
22-Oxocyasterone
Systematic Name
(24S,25S,28R)-2β,3β,14α,20R-tetrahydroxy-26,28-epoxy-5β-stigmast-7-ene-6,22,26-trione
Synonyms
- Cyasteron
- Cyasterone
LM ID
LMST01040289
Formula
Exact Mass
Calculate m/z
518.28797
Sum Composition
Status
Curated
3D model of 22-Oxocyasterone
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
Ajuga iva
(#2026104)
Magnoliopsida
(#3398)
Ecdysteroids from Ajuga iva,
Phytochemistry, 1992
Phytochemistry, 1992
String Representations
InChiKey (Click to copy)
RTGDGVVYWQUBLM-ROUKFCEHSA-N
InChi (Click to copy)
InChI=1S/C29H42O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-23,31-32,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,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@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)C(=O)C[C@]2([H])[C@H](OC(=O)[C@H]2C)C)CC[C@]13O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
508.22
Topological Polar Surface Area
143.43
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
3.53
Molar Refractivity
135.46
Admin
Created at
16th May 2023
Updated at
16th May 2023