Structure Database (LMSD)
Common Name
14beta,20(S)-14-deoxy-20-hydropoststerone
Systematic Name
2β,3β,20S-trihydroxy-5β,14β-pregn-7-ene-6-one
Synonyms
LM ID
LMST02030250
Formula
Exact Mass
Calculate m/z
348.23006
Sum Composition
Status
Active
3D model of 14beta,20(S)-14-deoxy-20-hydropoststerone
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)
VEFOZAXGMUOADG-OTAVXWSXSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-11(22)13-4-5-14-12-8-17(23)16-9-18(24)19(25)10-21(16,3)15(12)6-7-20(13,14)2/h8,11,13-16,18-19,22,24-25H,4-7,9-10H2,1-3H3/t11-,13+,14+,15-,16-,18+,19-,20+,21+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]4([H])CC[C@]([H])([C@H](C)O)[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cyanotis arachnoidea
(#1503182)
Magnoliopsida
(#3398)
A Commercial Extract of Cyanotis arachnoidea Roots as a Source of Unusual Ecdysteroid Derivatives with Insect Hormone Receptor Binding Activity.,
J Nat Prod, 2021
J Nat Prod, 2021
Pubmed ID:
34143640
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
352.30
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
3.32
Molar Refractivity
96.20
Admin
Created at
21st Jun 2021
Updated at
21st Jun 2021