Structure

Allotetrahydrocortisol

CAS
651-43-4
Catalog Number
ACM651434
Category
Steroidal Compounds
Molecular Weight
366.49
Molecular Formula
C21H34O5

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Specification

Synonyms
KENDALL'S COMPUND ''C'';KENDALL'S COMPOUND 'C';ALLO TH 'F';ALLO THF;ALLOTETRAHYDROHYDROCORTISONE;ALLOTETRAHYDROCORTISOL;3-BETA,5-ALPHA-TETRAHYDROCORTISOL;3-BETA,11-BETA,17-ALPHA,21-TETRAHYDROXY-5-ALPHA-PREGNAN-20-ONE
IUPAC Name
2-hydroxy-1-[(3S,5S,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Canonical SMILES
CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
InChI Key
AODPIQQILQLWGS-VSJLKEFSSA-N
Boiling Point
545.1ºC at 760 mmHg
Flash Point
297.6ºC
Density
1.253g/cm³
Exact Mass
366.24100
H-Bond Acceptor
5
H-Bond Donor
4
What is the PubChem CID of the compound?

PubChem CID 92748.

What is the molecular formula of the compound?

The molecular formula is C21H34O5.

What are the synonyms for the compound?

The synonyms for the compound are Allotetrahydrocortisol, 302-91-0, 5a-tetrahydrocortisol, ATHF, Kendall's compound C.

What is the molecular weight of the compound?

The molecular weight is 366.5 g/mol.

When was the compound created?

The compound was created on March 26, 2005.

When was the compound last modified?

The compound was last modified on November 25, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 2-hydroxy-1-[(3R,5S,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the InChI of the compound?

The InChI of the compound is 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.

What is the InChIKey of the compound?

The InChIKey of the compound is AODPIQQILQLWGS-FDSHTENPSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O.

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