Cholesterol Hydrogen Phthalate - ≥97% , CAS No.6732-01-0

CAS: 6732-01-0 Cat. No.: C153370 Fórmula: C₃₅H₅₀O₄ Peso molecular: 534.78

GRADE & PURITY ≥97%

Synonyms

EINECS 229-783-9 | F87435 | Cholest-5-en-3-ol (3.beta.)-, hydrogen 1,2-benzenedicarboxylate | SCHEMBL1296888 | 2-[[(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]phenanthre

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EINECS 229-783-9 | F87435 | Cholest-5-en-3-ol (3.beta.)-, hydrogen 1,2-benzenedicarboxylate | SCHEMBL1296888 | 2-[[(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]phenanthre

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 504756687
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756687
• Sorrisos canónicos: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5C(=O)O)C)C
• IUPAC Name: 2-[[(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]oxycarbonyl]benzoic acid
• InChIKey: DNRPYEJJPBQNQB-MMFRCHASSA-N
• INCHI: 1S/C35H50O4/c1-22(2)9-8-10-23(3)29-15-16-30-28-14-13-24-21-25(17-19-34(24,4)31(28)18-20-35(29,30)5)39-33(38)27-12-7-6-11-26(27)32(36)37/h6-7,11-13,22-23,25,28-31H,8-10,14-21H2,1-5H3,(H,36,37)/t23-,25+,28+,29-,30+,31+,34+,35-/m1/s1
• SMILES isoméricas: 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)C5=CC=CC=C5C(=O)O)C)C
• Peso molecular: 534.78
• Reaxy-Rn: 3509818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3509818&ln=

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: Delta-5-steroids Benzoic acid esters Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Cholesterol - Delta-5-steroid - Benzoate ester - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 534.800 g/mol
• XLogP3: 10.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 534.371 Da
• Monoisotopic Mass: 534.371 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 937.000
• 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