Inokosterone , CAS No.15130-85-5

CAS: 15130-85-5 Cat. No.: I1355251 Molecular Weight: 480.6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO
• IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• InChIKey: JQNVCUBPURTQPQ-GYVHUXHASA-N
• INCHI: 1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
• Molecular Weight: 480.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxy bile acids, alcohols and derivatives
• Alternative Parents: Ecdysteroids 6-oxosteroids 3-hydroxy delta-7-steroids 3-beta-hydroxysteroids 14-hydroxysteroids Delta-7-steroids Fatty alcohols Cyclohexenones Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Hexahydroxy bile acid, alcohol, or derivatives - 26-hydroxysteroid - Ecdysteroid - Hydroxy bile acid, alcohol, or derivatives - 22-hydroxysteroid - 20-hydroxysteroid - 3-hydroxy-delta-7-steroid - 3-hydroxysteroid - 6-oxosteroid - 3-beta-hydroxysteroid - 2-hydroxysteroid - 14-hydroxysteroid - Oxosteroid - Hydroxysteroid - Delta-7-steroid - Fatty alcohol - Cyclohexenone - Fatty acyl - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Ketone - Polyol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.
• External Descriptors: Cholesterol and derivatives

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: 480.600 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 480.309 Da
• Monoisotopic Mass: 480.309 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 843.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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