Deflazacort intermediate

CAS

13649-88-2

Catalog Number

ACM13649882

Category

Steroidal Compounds

Molecular Weight

383.49

Molecular Formula

C₂₃H₂₉NO₄

MSDS COA Spec Sheet

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Specification

Synonyms

DEFLAZACORT INTERMEDIATE;(4AR,4BS,5S,6AS,9AR,10AS,10BS)-6B-ACETYL-5-HYDROXY-4A,6A,8-TRIMETHYL-4A,4B,5,6,6A,6B,9A,10,10A,10B,11,12-DODECAHYDRO-9-OXA-7-AZA-PENTALENO[2,1-A]PHENANTHREN-2-ONE;Deflazacort

IUPAC Name

21-Deacetoxy Deflazacort

Canonical SMILES

CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)C

InChI Key

WQUXBQVUVGNOKK-AAZVSSJSSA-N

Boiling Point

544.2ºC at 760 mmHg

Flash Point

282.9ºC

Density

1.39 g/cm³

Appearance

Pale Beige Solid

Exact Mass

383.21000

What is the molecular formula of the Deflazacort intermediate?

The molecular formula is C23H29NO4.

What are some synonyms for the Deflazacort intermediate?

Synonyms include 13649-88-2, 21-Deacetoxy Deflazacort, and Deflazacort intermediate.

When was the Deflazacort intermediate created in PubChem?

It was created on May 28, 2009.

What is the molecular weight of the Deflazacort intermediate?

The molecular weight is 383.5 g/mol.

What are the IUPAC Name, InChI, and InChIKey of the Deflazacort intermediate?

The IUPAC Name is (1S,2S,4R,8S,9S,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0 2,9 .0 4,8 .0 13,18 ]icosa-6,14,17-trien-16-one. The InChI is InChI=1S/C23H29NO4/c1-12(25)23-19(28-13(2)24-23)10-17-16-6-5-14-9-15(26)7-8-21(14,3)20(16)18(27)11-22(17,23)4/h7-9,16-20,27H,5-6,10-11H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23+/m0/s1. The InChIKey is WQUXBQVUVGNOKK-AAZVSSJSSA-N.

What is the CAS number for the Deflazacort intermediate?

The CAS number is 13649-88-2.

What is the topological polar surface area of the Deflazacort intermediate?

The topological polar surface area is 76 Å².

How many hydrogen bond donor count and acceptor count does the Deflazacort intermediate have?

It has 1 hydrogen bond donor count and 5 hydrogen bond acceptor count.

What is the XLogP3-AA value of the Deflazacort intermediate?

The XLogP3-AA value is 2.

What is the complexity value of the Deflazacort intermediate?

The complexity value is 872.