Structure Database (LMSD)
Common Name
3beta,17alpha,21-Trihydroxy-pregnenone
Systematic Name
3β,17α,21-Trihydroxy-pregn-5-en-20-one
Synonyms
- 3b,17a,21-Trihydroxy-Pregnenone
LM ID
LMST02030141
Formula
Exact Mass
Calculate m/z
348.23006
Sum Composition
Status
Active
3D model of 3beta,17alpha,21-Trihydroxy-pregnenone
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)
JNHJGXQUDOYJAK-IYRCEVNGSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,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)CO)CC[C@@]4([H])[C@]3([H])CC=2)CC1
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
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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