Structure Database (LMSD)
Common Name
allo-tetrahydrodeoxycortisol
Systematic Name
3α,17,21-trihydroxy-5α-pregnan-20-one
Synonyms
- allotetrahydro-11-deoxy Cortisol
- THS
LM ID
LMST02030319
Formula
Exact Mass
Calculate m/z
350.24571
Sum Composition
Status
Curated
3D model of allo-tetrahydrodeoxycortisol
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
ISOLATION AND IDENTIFICATION OF 3ALPHA,17ALPHA,21TRIHYDROXY-5ALPHA-PREGNAN-20-ONE (ALLO-TETRAHYDRO-COMPOUND S) AFTER ADMINISTRATION OF 3BETA, 17ALPHA,21-TRIHYDROXYPREGN-5-EN-20-ONE(17ALPHA,21-DIHYDROXYPREGNENOLONE).,
Biochem J, 1963
Biochem J, 1963
Pubmed ID:
14063869
String Representations
InChiKey (Click to copy)
UPTAPIKFKZGAGM-RBBWHVFISA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](O)(C(=O)CO)CC[C@@]21[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
354.94
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
3.54
Molar Refractivity
96.29
Admin
Created at
9th Feb 2024
Updated at
9th Feb 2024