Cholesterol Pelargonate - ≥93% , CAS No.1182-66-7

CAS: 1182-66-7 Cat. No.: C153358 분자식: C₃₆H₆₂O₂ 분자량: 526.89 Beilstein Registry Number: 3179820 EC 번호: 214-658-3

GRADE & PURITY ≥93%

Synonyms

CHOLESTERYL NONANOATE | Cholest-5-ene-3-beta-yl nonanoate | HY-W127350 | Nonanoic Acid Cholesterol Ester | Cholesterol Nonanoate | Cholesteryl pelar | CHOLESTERIN PELARGONATE | AKOS015839906 | Cholesteryl nonylate | Q5104326 | (3S,9S,10R,13R,14S,17R)-10,1

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

CHOLESTERYL NONANOATE | Cholest-5-ene-3-beta-yl nonanoate | HY-W127350 | Nonanoic Acid Cholesterol Ester | Cholesterol Nonanoate | Cholesteryl pelar | CHOLESTERIN PELARGONATE | AKOS015839906 | Cholesteryl nonylate | Q5104326 | (3S,9S,10R,13R,14S,17R)-10,1

사양 및 순도

≥93%

보관 조건

Room temperature

배송

Normal

순수함

≥93%

이름과 식별자

Pubchem Sid

488192163

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192163

정식 스마일

CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(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] nonanoate

InChIKey

WCLNGBQPTVENHV-MKQVXYPISA-N

INCHI

1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1

이성체 SMILES

CCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

WGK 독일

3

분자량

526.89

Beilstein

3179820

Reaxy-Rn

2067164

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2067164&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesteryl esters
• Alternative Parents: Cholesterols and derivatives Delta-5-steroids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesteryl ester - Cholesterol - Cholestane-skeleton - Delta-5-steroid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as cholesteryl esters. These are compounds containing an esterified cholestane moiety.
• 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

화학 및 물리적 특성

• 특정 회전[α]: [α]25/D -30°, c = 2 in chloroform
• 녹는점(°C): 74-77 °C
• 분자량: 526.900 g/mol
• XLogP3: 12.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 526.475 Da
• Monoisotopic Mass: 526.475 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 797.000
• 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