Structure Database (LMSD)
Systematic Name
2β,3β,5β-trihydroxy-pregn-20-en-6-one
Synonyms
LM ID
LMST02030331
Formula
Exact Mass
Calculate m/z
348.23006
Sum Composition
Status
Active
3D model of
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)
VQFKUKMXFNCVKK-DGRCZTGZSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-4-12-5-6-14-13-9-18(24)21(25)11-17(23)16(22)10-20(21,3)15(13)7-8-19(12,14)2/h4,12-17,22-23,25H,1,5-11H2,2-3H3/t12-,13-,14-,15-,16-,17+,19+,20+,21+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2(O)C(=O)C[C@@]3([H])[C@]4([H])CC[C@H](C=C)[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Turraea pubescens
(#1382023)
Magnoliopsida
(#3398)
New pregnane steroids from Turraea pubescens.,
Steroids, 2006
Steroids, 2006
Pubmed ID:
16765400
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
25th Apr 2024
Updated at
25th Apr 2024