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

CAS: 1110-40-3 Cat. No.: C667938 분자식: C₃₂H₃₈N₂O₅ 분자량: 530.7 EC 번호: 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

사양

동의어

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 Show more

보관 조건

Room temperature

작업 유형

AGONIST

작동 메커니즘

Glucocorticoid receptor agonist

제품 특성

ALogP

3.9

이름과 식별자

정식 스마일

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

이성체 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

분자량

530.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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