Cicortonide , CAS No.19705-61-4

CAS: 19705-61-4 Cat. No.: C942432 Formula: C₂₉H₃₇ClFNO₇ Molecular Weight: 566.100

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Molecular Weight: 566.100

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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