Structure Database (LMSD)
Common Name
3beta-Allotetrahydrocortisol
Systematic Name
3β,11β,17,21-tetrahydroxy-5α-pregnane-20-one
Synonyms
- 3beta,5alpha-Tetrahydrocortisol
LM ID
LMST02030139
Formula
Exact Mass
Calculate m/z
366.240625
Sum Composition
Status
Active
3D model of 3beta-Allotetrahydrocortisol
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)
AODPIQQILQLWGS-VSJLKEFSSA-N
InChi (Click to copy)
InChI=1S/C21H34O5/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/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3([H])[C@]2([H])[C@@H](O)C[C@]2(C)[C@@](O)(C(=O)CO)CC[C@@]32[H])C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
363.73
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
2.80
Molar Refractivity
98.19
Admin
Created at
-
Updated at
8th Mar 2021