Structure Database (LMSD)
Common Name
11beta,17alpha,21-trihydroxypregnenolone
Systematic Name
3β,11β,17,21-tetrahydroxypregn-5-en-20-one
Synonyms
- 11beta,17alpha,21-Trihydroxypregnenolone
LM ID
LMST02030166
Formula
Exact Mass
Calculate m/z
364.224975
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 11beta,17alpha,21-trihydroxypregnenolone
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)
HAFVWTUQBYRPOB-HCMGWXKDSA-N
InChi (Click to copy)
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1C=C2[C@@](C)([C@@]3([H])[C@@H](O)C[C@@]4(C)[C@@]([H])(CC[C@@]4(C(CO)=O)O)[C@]13[H])CC[C@H](O)C2
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
361.09
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
2.72
Molar Refractivity
98.17
Admin
Created at
-
Updated at
-