Structure Database (LMSD)
Common Name
2alpha,3beta,4beta-trihydroxypregnan-16-one
Systematic Name
2α,3β,4β-trihydroxy-5α-pregnan-16-one
Synonyms
LM ID
LMST02030320
Formula
Exact Mass
Calculate m/z
350.24571
Sum Composition
Status
Active
3D model of 2alpha,3beta,4beta-trihydroxypregnan-16-one
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)
JHBBZIAPXDEPET-GARNSYDYSA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-4-12-16(22)9-15-11-5-6-14-18(24)19(25)17(23)10-21(14,3)13(11)7-8-20(12,15)2/h11-15,17-19,23-25H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,17-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1[C@@H](O)[C@H](O)[C@H](O)[C@]2([H])CC[C@@]3([H])[C@]4([H])CC(=O)[C@H](CC)[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Trichilia silvatica
(#1640486)
Magnoliopsida
(#3398)
Estudo químico das folhas de Trichilia silvatica (Meliaceae),
Quim. Nova, 2014
Quim. Nova, 2014
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
354.94
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
3.40
Molar Refractivity
96.22
Admin
Created at
9th Apr 2024
Updated at
9th Apr 2024