Cholesterol Isopropyl Carbonate - ≥95%(GC) , CAS No.78916-25-3

CAS: 78916-25-3 Cat. No.: C153277 Peso molecular: 472.75 PubChem CID: 44630192

GRADE & PURITY ≥95%(GC)

Synonyms

DTXSID20659872 | MFCD00059507 | (3beta)-Cholest-5-en-3-yl propan-2-yl carbonate | Isopropyl Carbonic Acid Cholesterol Ester | [(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[

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID20659872 | MFCD00059507 | (3beta)-Cholest-5-en-3-yl propan-2-yl carbonate | Isopropyl Carbonic Acid Cholesterol Ester | [(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[

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC(C)C)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] propan-2-yl carbonate
• InChIKey: DFGCTZUMTALIQV-GTPODGLVSA-N
• INCHI: 1S/C31H52O3/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(34-29(32)33-21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
• Isómeros 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)OC(C)C)C)C
• PubChem CID: 44630192
• Peso molecular: 472.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesterols and derivatives
• Alternative Parents: Delta-5-steroids Carbonic acid diesters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesterol - Delta-5-steroid - Carbonic acid diester - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 472.700 g/mol
• XLogP3: 10.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 472.392 Da
• Monoisotopic Mass: 472.392 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 754.000
• 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