Structure Database (LMSD)
Common Name
3beta,15beta,17alpha-Trihydroxy-pregnenone
Systematic Name
3β,15β,17α-Trihydroxy-pregn-5-en-20-one
Synonyms
- 3b,15b,17a-Trihydroxy-Pregnenone
LM ID
LMST02030140
Formula
Exact Mass
Calculate m/z
348.23006
Sum Composition
Status
Active
3D model of 3beta,15beta,17alpha-Trihydroxy-pregnenone
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)
VWUZUCWRCBMJNW-YZUCACDQSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-12(22)21(25)11-17(24)18-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(18,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@](O)(C(=O)C)C[C@@H](O)[C@@]4([H])[C@]3([H])CC=2)CC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
0
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
3.46
Molar Refractivity
96.27
Admin
Created at
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Updated at
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