Structure Database (LMSD)
Common Name
poststerone
Systematic Name
2β,3β,14-trihydroxy-5β-pregn-7-ene-6,20-dione
Synonyms
- Poststerone
LM ID
LMST02030165
Formula
Exact Mass
Calculate m/z
362.209325
Sum Composition
Status
Active
3D model of poststerone
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
Cyathula capitata
(#2152776)
Magnoliopsida
(#3398)
Poststerone, a metabolite of insect metamorphosing substances from Cyathula capitata.,
Steroids, 1970
Steroids, 1970
Pubmed ID:
5496441
String Representations
InChiKey (Click to copy)
VNLQNGYIXVTQRR-NQPIQAHSSA-N
InChi (Click to copy)
InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C(=O)C=C3[C@]2([H])CC[C@]2(C)[C@@]([H])(C(=O)C)CC[C@@]32O)C[C@@H](O)[C@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
358.45
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
2.64
Molar Refractivity
96.66
Admin
Created at
-
Updated at
21st Jun 2021