Deltasol - ≥95% , CAS No.3800-86-0

CAS: 3800-86-0 Cat. No.: D996237 Formula: C₂₆H₃₃FO₈ Molecular Weight: 492.53 PubChem CID: 235849

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)CCC(=O)O)O)C)O)F)C

IUPAC Name

4-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

InChIKey

IEKLVCVEJCEIJD-LYRWTKHRSA-N

INCHI

1S/C26H33FO8/c1-14-10-18-17-5-4-15-11-16(28)8-9-23(15,2)25(17,27)19(29)12-24(18,3)26(14,34)20(30)13-35-22(33)7-6-21(31)32/h8-9,11,14,17-19,29,34H,4-7,10,12-13H2,1-3H3,(H,31,32)/t14-,17+,18+,19+,23+,24+,25+,26+/m1/s1

Isomeric SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)CCC(=O)O)O)C)O)F)C

PubChem CID

235849

Molecular Weight

492.53

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: 20-oxosteroids 11-beta-hydroxysteroids 17-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Alpha-acyloxy ketones Dicarboxylic acids and derivatives Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Fluorohydrins Cyclic ketones Carboxylic acid esters Cyclic alcohols and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - Hydroxysteroid - Halo-steroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - 9-halo-steroid - Oxosteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Dicarboxylic acid or derivatives - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Carboxylic acid ester - Cyclic ketone - Secondary alcohol - Fluorohydrin - Ketone - Halohydrin - Carboxylic acid - Carboxylic acid derivative - Alcohol - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - 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: 492.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 492.216 Da
• Monoisotopic Mass: 492.216 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 1030.000
• 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