(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(2H3)methyl(7,7,7-2H3)heptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl octadeca-9,12,15-trienoate

• ChemBase ID: 136337
• Molecular Formular: C45H74O2
• Molecular Mass: 647.06786
• Monoisotopic Mass: 646.56888161
• SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)C)C)C
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=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/C45H74O2/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/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
• InChIKey: FYMCIBHUFSIWCE-XNTGVSEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(^2H₃)methyl(7,7,7-^2H₃)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl octadeca-9,12,15-trienoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(^2H₃)methyl(7,7,7-^2H₃)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl octadeca-9,12,15-trienoate
• Synonyms: Cholesteryl-26,26,26,27,27,27-d6 linolenate; 胆甾烯基-26,26,26,27,27,27-d6 亚麻酸酯

Database IDs

• MDL Number: MFCD17015258
• PubChem SID: 162230607
• PubChem CID: 71309742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.837316
• LogD (pH = 7.4): 13.837316
• Log P: 13.837316
• Molar Refractivity: 206.7597 cm^3
• Polarizability: 80.61435 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Shipped in: dry ice
• Mol. Weight: mol wt 652.98 by atom % calculation
• Empirical Formula (Hill Notation): C45D6H68O2

DETAILS

Sigma Aldrich - 730238

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.