Rofleponide , CAS No.144459-70-1

CAS: 144459-70-1 Cat. No.: R1023630 Molecular Weight: 468.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)CC[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)F)C)F
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
• InChIKey: IXTCZMJQGGONPY-XJAYAHQCSA-N
• INCHI: 1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3/t14-,15-,17-,18-,20+,21+,22-,23-,24-,25+/m0/s1
• Molecular Weight: 468.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 11-beta-hydroxysteroids 3-oxo delta-4-steroids Halogenated steroids Delta-4-steroids Cyclohexenones 1,3-dioxolanes Alpha-hydroxy ketones Secondary alcohols Fluorohydrins Cyclic alcohols and derivatives Oxacyclic compounds Acetals Primary alcohols Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Progestogin-skeleton - 21-hydroxysteroid - 20-oxosteroid - Pregnane-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - 9-halo-steroid - 6-halo-steroid - Halo-steroid - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - Delta-4-steroid - Cyclohexenone - Alpha-hydroxy ketone - Cyclic alcohol - Meta-dioxolane - Cyclic ketone - Secondary alcohol - Fluorohydrin - Halohydrin - Ketone - Organoheterocyclic compound - Acetal - Oxacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organooxygen compound - Carbonyl group - Primary alcohol - Alkyl fluoride - Alcohol - Organic oxide - Alkyl halide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• 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: 468.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 468.232 Da
• Monoisotopic Mass: 468.232 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 907.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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