Cicortonide , CAS No.19705-61-4

CAS: 19705-61-4 Cat. No.: C942432 분자식: C₂₉H₃₇ClFNO₇ 분자량: 566.100

Storage

Room temperature

사양

보관 조건

Room temperature

이름과 식별자

정식 스마일

CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CC(=C5[C@@]4(CCC(=C5)OCCCl)C)C#N)F)O)C)OC(O2)(C)C

IUPAC Name

[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-19-cyano-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate

InChIKey

SOESEFMFRCCMQV-QWAPGEGQSA-N

INCHI

1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1

분자량

566.100

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 Halogenated steroids Alpha-acyloxy ketones Ketals 1,3-dioxolanes Secondary alcohols Ketones Carboxylic acid esters Fluorohydrins Cyclic alcohols and derivatives Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Alkyl fluorides Alkyl chlorides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 20-oxosteroid - Pregnane-skeleton - 9-halo-steroid - Halo-steroid - Hydroxysteroid - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - Ketal - Alpha-acyloxy ketone - Meta-dioxolane - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Fluorohydrin - Halohydrin - Ketone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Acetal - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Alkyl chloride - Alcohol - Organic oxide - Aliphatic 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: 566.100 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 565.224 Da
• Monoisotopic Mass: 565.224 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1210.000
• 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