25-Hydroxy-7-dehydrocholesterol , CAS No.22145-68-2

CAS: 22145-68-2 Cat. No.: H1002650 Formula: C₂₇H₄₄O₂ Peso molecolare: 400.64 Numero EC: 814-652-6 PubChem CID: 9908983

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
• IUPAC Name: (3S,9S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• InChIKey: JJFYNCJHSCTBPW-TVQCKQBJSA-N
• INCHI: 1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,18,20,22-24,28-29H,6-7,10-17H2,1-5H3/t18-,20+,22-,23+,24+,26+,27-/m1/s1
• Isomeri SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
• PubChem CID: 9908983
• Peso molecolare: 400.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Cholestane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesterols and derivatives
• Alternative Parents: 3-hydroxy delta-7-steroids 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids Delta-7-steroids Delta-5-steroids Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesterol - Cholesterol-skeleton - 25-hydroxysteroid - 3-hydroxy-delta-5-steroid - 3-hydroxy-delta-7-steroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 3-hydroxysteroid - Hydroxysteroid - Delta-7-steroid - Delta-5-steroid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 400.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 400.334 Da
• Monoisotopic Mass: 400.334 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 689.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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