3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid

CAS

103335-55-3

Catalog Number

ACM103335553

Category

Steroidal Compounds

Molecular Weight

319.44

Molecular Formula

C₁₉H₂₉NO₃

MSDS COA Spec Sheet

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Specification

Synonyms

(2R,3R,4BS,6AS,7S,9AS,9BS)-4A,6A-DIMETHYL-2-OXO-HEXADECAHYDRO-INDENO[5,4-F]QUINOLINE-7-CARBOXYLIC ACID;4-aza-5a-androstan-3-one-17carboxylicacid;3-OXO-4-AZA-5-ALPHA-ANDROSTANE-17-BETA-CARBOCYLIC ACID;4-AZA-5A-ANDROSTAN-3-ONE-17B-CARBOXYLIC ACID,MIN98.5%;

IUPAC Name

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylicacid

Canonical SMILES

CC12CCC3C(C1CCC2C(=O)O)CCC4C3(CCC(=O)N4)C

InChI Key

MJXIPHMGYJXKLJ-MLGOENBGSA-N

Boiling Point

518.189ºC at 760 mmHg

Flash Point

267.191ºC

Density

1.145g/cm³

EC Number

926-719-8

Exact Mass

319.21500

What is the molecular formula of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The molecular formula is C19H29NO3.

What is the molecular weight of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The molecular weight is 319.4 g/mol.

What is the IUPAC name of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid.

What is the InChI of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The InChI is InChI=1S/C19H29NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1.

What is the InChIKey of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The InChIKey is MJXIPHMGYJXKLJ-MLGOENBGSA-N.

What is the canonical SMILES of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The canonical SMILES is CC12CCC3C(C1CCC2C(=O)O)CCC4C3(CCC(=O)N4)C.

What are the synonyms of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The synonyms are 103335-55-3, 4-Aza-5alpha-androstan-3-one-17beta-carboxylic acid, and (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid.

What is the CAS number of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The CAS number is 103335-55-3.

What is the XLogP3-AA value of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The XLogP3-AA value is 3.3.

What is the hydrogen bond donor count of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid?

The hydrogen bond donor count is 2.