Betamethasone 9,11-epoxide 17,21-dipropionate - ≥95% , CAS No.66917-44-0

CAS: 66917-44-0 Cat. No.: B1238428 EC Number: 614-000-9 PubChem CID: 22821921

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC(=O)OCC(=O)C1(C(CC2C1(CC3C4(C2CCC5=CC(=O)C=CC54C)O3)C)C)OC(=O)CC
• IUPAC Name: [2-oxo-2-[(1S,2S,10S,11S,13S,14R,15S,17S)-2,13,15-trimethyl-5-oxo-14-propanoyloxy-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]ethyl] propanoate
• InChIKey: BWSCDDHHJUGBSQ-XHYJHYNESA-N
• INCHI: 1S/C28H36O7/c1-6-23(31)33-15-21(30)27(35-24(32)7-2)16(3)12-20-19-9-8-17-13-18(29)10-11-25(17,4)28(19)22(34-28)14-26(20,27)5/h10-11,13,16,19-20,22H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,22-,25-,26-,27-,28+/m0/s1
• Isomeric SMILES: CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@H]3[C@@]4([C@H]2CCC5=CC(=O)C=C[C@@]54C)O3)C)C)OC(=O)CC
• Alternate CAS: 66917-44-0
• PubChem CID: 22821921

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Iridoids and derivatives Oxepanes Alpha-acyloxy ketones Dicarboxylic acids and derivatives Cyclic ketones Carboxylic acid esters Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid ester - 11-noriridane monoterpenoid - Monoterpenoid - Oxepane - Alpha-acyloxy ketone - Dicarboxylic acid or derivatives - Cyclic ketone - Ketone - Carboxylic acid ester - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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: 484.600 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 484.246 Da
• Monoisotopic Mass: 484.246 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 1060.000
• 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