Deacylcortivazol , CAS No.4906-84-7

CAS: 4906-84-7 Cat. No.: D951395 PubChem CID: 3032474

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: CC1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)C=NN5C6=CC=CC=C6)C
• IUPAC Name: 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-hydroxyethanone
• InChIKey: FKAINCOIINXAOK-UFVJYOHBSA-N
• INCHI: 1S/C30H36N2O4/c1-17-10-21-23-11-18(2)30(36,26(35)16-33)29(23,4)14-25(34)27(21)28(3)13-19-15-31-32(24(19)12-22(17)28)20-8-6-5-7-9-20/h5-10,12,15,18,21,23,25,27,33-34,36H,11,13-14,16H2,1-4H3/t18-,21+,23+,25+,27-,28+,29+,30+/m1/s1
• Isomeric SMILES: C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC5=C(C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)C=NN5C6=CC=CC=C6)C
• Alternate CAS: 4906-84-7
• PubChem CID: 3032474
• MeSH Entry Terms: 11 beta,17,21-trihydroxy-6,16 alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one;bimedrazole;deacylcortivazol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Hydroxysteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Pregnane steroids 20-oxosteroids 11-beta-hydroxysteroids 17-hydroxysteroids Phenylpyrazoles Benzene and substituted derivatives Tertiary alcohols Alpha-hydroxy ketones Heteroaromatic compounds Secondary alcohols Cyclic alcohols and derivatives Azacyclic compounds Primary alcohols Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 21-hydroxysteroid - 20-oxosteroid - Pregnane-skeleton - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - 17-hydroxysteroid - Phenylpyrazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Alpha-hydroxy ketone - Tertiary alcohol - Pyrazole - Azole - Cyclic alcohol - Secondary alcohol - Ketone - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Alcohol - Organic oxide - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 488.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 488.268 Da
• Monoisotopic Mass: 488.268 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 987.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1