Structure Database (LMSD)
Common Name
Villosterol
Systematic Name
3β,5β-dihydroxy-pregn-20-en-6-one
Synonyms
LM ID
LMST02030335
Formula
Exact Mass
Calculate m/z
332.235145
Sum Composition
Status
Curated
3D model of Villosterol
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
Turraea pubescens
(#1382023)
Magnoliopsida
(#3398)
New steroids and sesquiterpene from Turraea pubescens.,
Fitoterapia, 2013
Fitoterapia, 2013
Pubmed ID:
23856090
String Representations
InChiKey (Click to copy)
WVWYCSZBBCXDNM-LNNMCQGISA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-4-13-5-6-16-15-11-18(23)21(24)12-14(22)7-10-20(21,3)17(15)8-9-19(13,16)2/h4,13-17,22,24H,1,5-12H2,2-3H3/t13-,14-,15-,16-,17-,19+,20+,21+/m0/s1
SMILES (Click to copy)
C1C[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
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
343.51
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.06
Molar Refractivity
94.29
Admin
Created at
9th May 2024
Updated at
9th May 2024