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
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
Other Databases
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