7α-hydroxy-4-cholesten-3-one - ≥99% , CAS No.3862-25-7

CAS: 3862-25-7 Cat. No.: H130223 Molecular Weight: 400.637

GRADE & PURITY ≥99%

Synonyms

(7R,8S,9S,10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one | LMST04030123 | MS-26816 | (7R,8S,9S,10R,13R,14S,17R)-7-Hydroxy-10,13-dimethyl-17-((R)-6-methyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(7R, 8S, 9S, 10R, 13R, 17R)-7-hydroxy-10, 13-dimethyl-17-((R)-6-methylheptan-2-yl)-6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one | LMST04030123 | MS-26816 | (7R, 8S, 9S, 10R, 13R, 14S, 17R)-7-Hydroxy-10, 13-dimethyl-17-((R)-6-methyl

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

7α-hydroxycholestenone, a metabolite in bile acid synthesis, is derived from 7a-hydroxycholesterol and can be further metabolized to 7a, 12a, -dihydroxycholest-4-en-3-one. Analysis of 7a-Hydroxycholestene-3-one (HCO) in serum may serve as a novel, simple, a

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C
• IUPAC Name: (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• InChIKey: IOIZWEJGGCZDOL-RQDYSCIWSA-N
• INCHI: 1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
• Molecular Weight: 400.637
• Reaxy-Rn: 3451816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3451816&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesterols and derivatives
• Alternative Parents: 7-hydroxysteroids 3-oxo delta-4-steroids Delta-4-steroids Cyclohexenones Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesterol-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - 7-hydroxysteroid - Oxosteroid - Hydroxysteroid - Delta-4-steroid - Cyclohexenone - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: 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: C27 bile acids, alcohols, 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 400.600 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 400.334 Da
• Monoisotopic Mass: 400.334 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 663.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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