2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl octadeca-9,12-dienoate

• ChemBase ID: 102171
• Molecular Formular: C45H76O2
• Molecular Mass: 649.08374
• Monoisotopic Mass: 648.58453167
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3
• InChIKey: NAACPBBQTFFYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl octadeca-9,12-dienoate; 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadeca-9,12-dienoate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl octadeca-9,12-dienoate; 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadeca-9,12-dienoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-linolelaidate; 5-Cholesten-3β-ol 3-linolelaidate; Cholesteryl 9,12-octadecadienoate; Cholesteryl linolelaidate; CHOLESTERYL LINOLEATE; 胆甾烯基亚油酸酯

Database IDs

• CAS Number: 604-33-1; 70190-89-5
• EC Number: 210-065-9
• MDL Number: MFCD00069469
• PubChem SID: 162088181; 24892960
• PubChem CID: 6379755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.199237
• LogD (pH = 7.4): 14.199237
• Log P: 14.199237
• Molar Refractivity: 205.6431 cm^3
• Polarizability: 80.84806 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 39-41°C

Safety Information

• Storage Condition: -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: >99%
• Empirical Formula (Hill Notation): C45H76O2

DETAILS

MP Biomedicals - 02100444

Purity: >99%
Sealed in glass under vacuum.
White waxy crystalline solid.
Mesomorphic liquid crystal.

Sigma Aldrich - C7384

Packaging
Sealed ampule.