Structure Database (LMSD)
Systematic Name
5β-pregnane-17α,20α,21-triol-3,11-dione
Synonyms
LM ID
LMST02030267
Formula
Exact Mass
Calculate m/z
364.224975
Sum Composition
Status
Active
3D model of
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)
BGXMFFHYDXHJOZ-JVXGTMRJSA-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/h12,14-15,17-18,22,25-26H,3-11H2,1-2H3/t12-,14+,15+,17+,18-,19+,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@](O)([C@H](CO)O)[C@@]1(C)CC(=O)[C@]1([H])[C@@]3(C)CCC(=O)C[C@@]3([H])CC[C@@]21[H]
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
361.09
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
2.72
Molar Refractivity
96.68
Reactions
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Admin
Created at
10th Aug 2022
Updated at
10th Aug 2022