Cortivazol , Glucocorticoid receptor agonist, CAS No.1110-40-3, Glucocorticoid receptor agonist

CAS: 1110-40-3 Cat. No.: C667938 分子式: C₃₂H₃₈N₂O₅ 分子量: 530.7 EC番号: 214-175-8 PubChem CID: 66249

Synonyms

Cortivazol|Idaltim|Dilaster|Cortivazolum|Cortivazol (USAN)|Corticoid|Cortivasolo [DCIT]|Altim|CORTIVAZOL [USAN]|H 3625|Cortivasolo|Cortivazol [USAN:INN]|Cortivazolum [INN-Latin]|CORTIVAZOL [MI]|CORTIVAZOL [INN]|CORTIVAZOL [MART.]|CORTIVAZOL [WHO-DD]|11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one 21-acetate|11beta,17alpha,21-Trihydroxy-6,16alpha-dimethyl-2'-phenylpregna-2,4,6-trieno(3,2-c)pyrazol-20-one 21-acetate|2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 11beta,17,21-trihydroxy-6,16alpha-dimethyl-2'-phenyl-, 21-acetate|2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 21-(acetyloxy)-11,17-dihydroxy-6,16-dimethyl-2'-phenyl-, (11beta,16alpha)-|[2-[(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-oxoethyl] acetate|11,17,21-Trihydroxy-6,16-dimethyl-2-phenyl-2-pregna-2,4,6-trieno[3,2-c]pyrazol-20-one 21-acetate|11.BETA.,17,21-TRIHYDROXY-6,16.ALPHA.-DIMETHYL-2'-PHENYL-2'H-PREGNA-2,4,6-TRIENO(3,2-C)PYRAZOL-20-ONE 21-ACETATE|2'H-PREGNA-2,4,6-TRIENO(3,2-C)PYRAZOL-20-ONE, 21-(ACETYLOXY)-11,17-DIHYDROXY-6,16-DIMETHYL-2'-PHENYL-, (11.BETA.,16.ALPHA.)-

Storage

Room temperature

仕様

同義語

Cortivazol | Idaltim | Dilaster | Cortivazolum | Cortivazol (USAN) | Corticoid | Cortivasolo [DCIT] | Altim | CORTIVAZOL [USAN] | H 3625 | Cortivasolo | Cortivazol [USAN:INN] | Cortivazolum [INN-Latin] | CORTIVAZOL [MI] | CORTIVAZOL [INN] | CORTIVAZOL [MART.] | CORTIVAZOL [WHO-DD] | 11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H もっと見る

保管条件

Room temperature

アクションタイプ

AGONIST

作用メカニズム

Glucocorticoid receptor agonist

製品の性質

ALogP

3.9

名前と識別子

カノニカル・スマイル

CC1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C

IUPAC Name

[2-[(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-oxoethyl] acetate

InChIKey

RKHQGWMMUURILY-UHRZLXHJSA-N

INCHI

1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1

異性体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)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C

PubChem CID

66249

分子量

530.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pregnane steroids
• Alternative Parents: 20-oxosteroids 11-beta-hydroxysteroids 17-hydroxysteroids Phenylpyrazoles Alpha-acyloxy ketones Benzene and substituted derivatives Tertiary alcohols Alpha-hydroxy ketones Heteroaromatic compounds Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 20-oxosteroid - Pregnane-skeleton - Hydroxysteroid - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - 17-hydroxysteroid - Phenylpyrazole - Alpha-acyloxy ketone - Monocyclic benzene moiety - Benzenoid - Alpha-hydroxy ketone - Azole - Cyclic alcohol - Pyrazole - Tertiary alcohol - Heteroaromatic compound - Secondary alcohol - Carboxylic acid ester - Ketone - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.
• 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

化学的性質と物理的性質

• 分子量: 530.700 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 530.278 Da
• Monoisotopic Mass: 530.278 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1100.000
• 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