Structure Database (LMSD)
Common Name
16alpha-hydroxypregnenolone
Systematic Name
3β,16α-dihydroxypregn-5-en-20-one
Synonyms
- (3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one
- 16-alpha-Hydroxypregnenolone
LM ID
LMST02030172
Formula
Exact Mass
Calculate m/z
332.235145
Sum Composition
Status
Active
3D model of 16alpha-hydroxypregnenolone
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
String Representations
InChiKey (Click to copy)
ZAKJZPQDUPCXSD-YRWKUUEZSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1([C@]3(C[C@@H](O)[C@@H]1C(=O)C)[H])C
Other Databases
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
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Updated at
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