Allotetrahydrocortisol

CAS

651-43-4

Catalog Number

ACM651434

Category

Steroidal Compounds

Molecular Weight

366.49

Molecular Formula

C₂₁H₃₄O₅

MSDS COA Spec Sheet

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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

H-Bond Donor

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.