Meclorisone Dibutyrate , CAS No.10549-91-4

CAS: 10549-91-4 Cat. No.: M1279324 Molecular Weight: 567.54 PubChem CID: 68655

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)C)OC(=O)CCC
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butanoyloxy-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
• InChIKey: HUXCOHMTWUSXGY-GAPIFECDSA-N
• INCHI: 1S/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3/t18-,21+,22+,23+,27+,28+,29+,30+/m1/s1
• Isomeric SMILES: CCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)Cl)C)C)OC(=O)CCC
• PubChem CID: 68655
• Molecular Weight: 567.54

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: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: Steroid esters 20-oxosteroids Halogenated steroids 3-oxo delta-1,4-steroids Delta-1,4-steroids Alpha-acyloxy ketones Dicarboxylic acids and derivatives Cyclic ketones Carboxylic acid esters Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - Steroid ester - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 9-halo-steroid - 11-halo-steroid - Halo-steroid - Oxosteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Dicarboxylic acid or derivatives - Cyclic ketone - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organochloride - Organic oxygen compound - Alkyl chloride - Alkyl halide - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• 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: 567.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 566.22 Da
• Monoisotopic Mass: 566.22 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1080.000
• 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