Stigmast-4-ene-3,6-diol , CAS No.113626-76-9

CAS: 113626-76-9 Cat. No.: S999582 PubChem CID: 10550610

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)C)C(C)C
• IUPAC Name: (3S,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
• InChIKey: OOUCIUZOGLWLAN-NDDUEHJASA-N
• INCHI: 1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-25,27,30-31H,7-15,17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,27-,28-,29-/m1/s1
• Isómeros SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C)C(C)C
• PubChem CID: 10550610

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Stigmastanes and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Stigmastanes and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Stigmastanes and derivatives
• Alternative Parents: Triterpenoids C24-propyl sterols and derivatives 6-hydroxysteroids 3-hydroxy delta-4-steroids 3-beta-hydroxysteroids Delta-4-steroids Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: C24-propyl-sterol-skeleton - Stigmastane-skeleton - Triterpenoid - 3-hydroxysteroid - Hydroxysteroid - 6-hydroxysteroid - 3-hydroxy-delta-4-steroid - 3-beta-hydroxysteroid - Delta-4-steroid - Cyclic alcohol - Secondary alcohol - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
• 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

Propiedades químicas y físicas

• Peso molecular: 430.700 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 430.381 Da
• Monoisotopic Mass: 430.381 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 668.000
• 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