Cholesteryl chloroformate - ≥97% , CAS No.7144-08-3

CAS: 7144-08-3 Cat. No.: C107194 Molecular Weight: 449.11 Beilstein Registry Number: 3223154 EC Number: 230-447-9

GRADE & PURITY ≥97%

Synonyms

(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl carbonochloridate | Cholesterol chloroformate | (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-m

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(1R, 3aS, 3bS, 7S, 9aR, 9bS, 11aR)-9a, 11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H, 2H, 3H, 3aH, 3bH, 4H, 6H, 7H, 8H, 9H, 9aH, 9bH, 10H, 11H, 11aH-cyclopenta[a]phenanthren-7-yl carbonochloridate | Cholesterol chloroformate | (3S, 9S, 10R, 13R, 14S, 17R)-10, 13-dimethyl-17-((R)-6-m

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)Cl)C)C
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
• InChIKey: QNEPTKZEXBPDLF-JDTILAPWSA-N
• INCHI: 1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)Cl)C)C
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 449.11
• Beilstein: 3223154
• Reaxy-Rn: 2064873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2064873&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: Delta-5-steroids Organic carbonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesterol - Delta-5-steroid - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - 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: 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

Chemical and Physical Properties

• Solubility: Soluble in water (reacts).
• Sensitivity: Moisture Sensitive
• Specific Rotation[α]: -23 ° (C=2, THF)
• Melt Point(°C): 116-118°C
• Molecular Weight: 449.100 g/mol
• XLogP3: 10.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 448.311 Da
• Monoisotopic Mass: 448.311 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 699.000
• 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

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