Allotetrahydrocortisone

CAS

547-77-3

Catalog Number

ACM547773

Category

Steroidal Compounds

Molecular Weight

364.48

Molecular Formula

C₂₁H₃₂O₅

MSDS COA Spec Sheet

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Specification

Synonyms

ALLO THE;ALLOTETRAHYDROCORTISONE;5-ALPHA-PREGNAN-3-BETA, 17,21-TRIOL-11,20-DIONE;5ALPHA-PREGNAN-3BETA,17ALPHA,21-TRIOL-11,20-DIONE;KENDALL'S COMPOUND 'G';REICHSTEIN'S SUBSTANCE 'D';WINTERSTEINER'S COMPOUND 'B';5A-pregnane-3A,17A,21-triol-11,20-*dione

IUPAC Name

(3R,5S,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

Canonical SMILES

CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O

InChI Key

SYGWGHVTLUBCEM-TUJFWAKLSA-N

Boiling Point

544.5ºC at 760mmHg

Flash Point

297.1ºC

Density

1.249g/cm³

EC Number

208-936-3

Exact Mass

364.22500

H-Bond Acceptor

H-Bond Donor

What is the PubChem CID for allotetrahydrocortisone?

The PubChem CID for allotetrahydrocortisone is 101762.

What is the molecular formula of allotetrahydrocortisone?

The molecular formula of allotetrahydrocortisone is C21H32O5.

When was allotetrahydrocortisone created in PubChem?

Allotetrahydrocortisone was created in PubChem on August 8, 2005.

What is the IUPAC name of allotetrahydrocortisone?

The IUPAC name of allotetrahydrocortisone is (3R,5S,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

What is the InChI of allotetrahydrocortisone?

The InChI of allotetrahydrocortisone is InChI=1S/C21H32O5/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/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13+,14-,15-,18+,19-,20-,21-/m0/s1.

What is the InChIKey of allotetrahydrocortisone?

The InChIKey of allotetrahydrocortisone is SYGWGHVTLUBCEM-TUJFWAKLSA-N.

What is the canonical SMILES of allotetrahydrocortisone?

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

What is the molecular weight of allotetrahydrocortisone?

The molecular weight of allotetrahydrocortisone is 364.5 g/mol.

What is the CAS number of allotetrahydrocortisone?

The CAS number of allotetrahydrocortisone is 547-77-3.

What is the XLogP3-AA value of allotetrahydrocortisone?

The XLogP3-AA value of allotetrahydrocortisone is 2.2.