25S-Inokosterone , CAS No.19595-18-7

CAS: 19595-18-7 Cat. No.: S1016667 Summenformel: C₂₇H₄₄O₇ Molekulargewicht: 480.600

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

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,6S)-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-BMZRUTLMSA-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+/m0/s1

Molekulargewicht

480.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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