(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 3-phenylprop-2-enoate

• ChemBase ID: 110651
• Molecular Formular: C36H52O2
• Molecular Mass: 516.79688
• Monoisotopic Mass: 516.3967309
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)/C=C/c1ccccc1
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C/c1ccccc1)C)C
• InChI: InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1
• InChIKey: FESYLMLHRKCTFF-ZOJFKXTHSA-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^{11,15}]heptadec-7-en-5-yl 3-phenylprop-2-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^{11,15}]heptadec-7-en-5-yl 3-phenylprop-2-enoate
• Synonyms: CHOLESTERYL CINNAMATE

Database IDs

• CAS Number: 1990-11-0
• PubChem SID: 162096478
• PubChem CID: 6436898

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.14678
• LogD (pH = 7.4): 10.14678
• Log P: 10.14678
• Molar Refractivity: 160.1842 cm^3
• Polarizability: 63.093872 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215831

MP Biomedicals Rare Chemical collection