Structure Database (LMSD)
Common Name
beta-Cortol
Systematic Name
5β-Pregnane-3α,11β,17,20R,21-pentol
Synonyms
LM ID
LMST02030229
Formula
Exact Mass
Calculate m/z
368.256275
Sum Composition
Status
Active
3D model of beta-Cortol
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)
FFPUNPBUZDTHJI-ZFOKFBPFSA-N
InChi (Click to copy)
InChI=1S/C21H36O5/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/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]4(C)[C@@](O)([C@H](O)CO)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
366.37
Topological Polar Surface Area
101.15
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
5
logP
2.88
Molar Refractivity
99.70
Reactions
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Admin
Created at
9th Aug 2019
Updated at
24th Mar 2021