Structure Database (LMSD)
Systematic Name
5β-pregnane-11β,17α,20α,21-tetrol-3-one
Synonyms
LM ID
LMST02030273
Formula
Exact Mass
Calculate m/z
380.256275
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)
CICRNRSOXWLCAD-PEAQKWCRSA-N
InChi (Click to copy)
InChI=1S/C22H36O5/c1-20-9-7-14(24)10-13(20)5-6-15-16-4-3-8-22(27,18(26)12-23)21(16,2)11-17(25)19(15)20/h13,15-19,23,25-27H,3-12H2,1-2H3/t13-,15+,16+,17+,18+,19-,20+,21+,22+/m1/s1
SMILES (Click to copy)
C1CC(=O)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CCC[C@](O)([C@H](CO)O)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]12C
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
381.03
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.19
Molar Refractivity
102.81
Reactions
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Admin
Created at
11th Aug 2022
Updated at
11th Aug 2022