(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 (1,2,3,7,8,9,10-13C7)octadec-9-enoate

• ChemBase ID: 136344
• Molecular Formular: C45H78O2
• Molecular Mass: 658.04820387
• Monoisotopic Mass: 657.6236656
• SMILES: CCCCCCCC/[13CH]=[13CH]/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=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
• Canonical SMILES: CCCCCCCC/[13CH]=[13CH]/[13CH2][13CH2]CCC[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/C45H78O2/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/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1/i14+1,15+1,16+1,17+1,21+1,25+1,43+1
• InChIKey: RJECHNNFRHZQKU-XQMQEQHRSA-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 (1,2,3,7,8,9,10-^1^3C₇)octadec-9-enoate
• 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 (1,2,3,7,8,9,10-^1^3C₇)octadec-9-enoate
• Synonyms: Cholesteryl-26,26,26,27,27,27-d6 oleate-1,2,3,7,8,9,10-13C7; 胆固醇-26,26,26,27,27,27-d6 油酸酯-1,2,3,7,8,9,10-13C7

Database IDs

• MDL Number: MFCD17015261
• PubChem SID: 162230614
• PubChem CID: 71309751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.561158
• LogD (pH = 7.4): 14.561158
• Log P: 14.561158
• Molar Refractivity: 204.5265 cm^3
• Polarizability: 81.08205 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44-47 °C
• Mass Shift: M+13

Safety Information

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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Shipped in: dry ice
• Mol. Weight: mol wt 663.89 by atom % calculation
• Empirical Formula (Hill Notation): 13C7C38D6H72O2

DETAILS

Sigma Aldrich - 729671

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.