Palbinone - ≥98% , CAS No.139954-00-0

CAS: 139954-00-0 Cat. No.: P1007570 PubChem CID: 9841735

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C(C(=O)C(=O)C43C)O)C)C
• IUPAC Name: (3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione
• InChIKey: KIAKLFLISZCITK-PPAUHQMUSA-N
• INCHI: 1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)C)O
• Alternate CAS: 139954-00-0
• PubChem CID: 9841735
• MeSH Entry Terms: palbinone

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 16-oxosteroids
• Alternative Parents: 3-beta-hydroxysteroids 17-hydroxysteroids 14-alpha-methylsteroids Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 3-hydroxysteroid - Hydroxysteroid - 14-alpha-methylsteroid - 16-oxosteroid - 3-beta-hydroxysteroid - 17-hydroxysteroid - Cyclic alcohol - Secondary alcohol - Ketone - Cyclic ketone - Enol - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.
• External Descriptors: 16-oxo steroid

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: 358.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 358.214 Da
• Monoisotopic Mass: 358.214 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 775.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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