(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadeca-9,12-dienoate

• ChemBase ID: 136345
• Molecular Formular: C45H76O2
• Molecular Mass: 666.95152708
• Monoisotopic Mass: 666.64491876
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH3])C)C
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](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/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1/i1+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,25+1,43+1
• InChIKey: NAACPBBQTFFYQB-PPYXQKEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadeca-9,12-dienoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadeca-9,12-dienoate
• Synonyms: Cholesteryl linoleate-13C18; 胆固醇亚油酸酯-13C18

Database IDs

• MDL Number: MFCD17015254
• PubChem SID: 162230615
• PubChem CID: 71309752

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

• Flash Point: >113 °C; >235.4 °F
• Mass Shift: M+18

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Shipped in: dry ice
• Mol. Weight: mol wt 666.77 by atom % calculation
• Empirical Formula (Hill Notation): 13C18C27H76O2

DETAILS

Sigma Aldrich - 729663

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.