Ticabesone Propionate , CAS No.73205-13-7

CAS: 73205-13-7 Cat. No.: T354826 Formula: C₂₅H₃₂F₂O₅S Molecular Weight: 482.58 EC Number: 813-833-7 PubChem CID: 11317660

Synonyms

[(6S,9R,11S,13S,16R,17R)-6,9-Difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propanoate | D06135 | RS-35909-00-00-0 | Ticabesone propionate [USAN] | [(6S,8S,9R,10S,11S,13S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[(6S,9R,11S,13S,16R,17R)-6,9-Difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propanoate | D06135 | RS-35909-00-00-0 | Ticabesone propionate [USAN] | [(6S,8S,9R,10S,11S,13S

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SC

IUPAC Name

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

InChIKey

DRXCUKXWTNOXTD-CENSZEJFSA-N

INCHI

1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

Isomeric SMILES

CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SC

PubChem CID

11317660

Molecular Weight

482.58

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: Androgens and derivatives 11-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Thioesters Secondary alcohols Carbothioic S-esters Carboxylic acid esters Cyclic alcohols and derivatives Cyclic ketones Fluorohydrins Sulfenyl compounds Monocarboxylic acids and derivatives Organofluorides Alkyl fluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Steroid ester - Androgen-skeleton - Androstane-skeleton - 3-oxosteroid - Hydroxysteroid - 6-halo-steroid - 9-halo-steroid - Oxosteroid - 3-oxo-delta-1,4-steroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - Halo-steroid - Delta-1,4-steroid - Cyclic alcohol - Halohydrin - Secondary alcohol - Ketone - Carboxylic acid ester - Thiocarboxylic acid ester - Fluorohydrin - Cyclic ketone - Carbothioic s-ester - Sulfenyl compound - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Organosulfur compound - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Aliphatic homopolycyclic 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: 482.600 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 482.194 Da
• Monoisotopic Mass: 482.194 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 964.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 73205-13-7, the molecular formula is C25H32F2O5S, and the molecular weight is 482.58 g/mol. InChIKey DRXCUKXWTNOXTD-CENSZEJFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.