(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 224241
• Molecular Formular: C36H52O2
• Molecular Mass: 516.79688
• Monoisotopic Mass: 516.3967309
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)/C=C/c3ccccc3)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=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/b19-14+/t26-,29+,30?,31-,32?,33?,35+,36-/m1/s1
• InChIKey: FESYLMLHRKCTFF-TVCRBTGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,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 (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (2R,5S,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 (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164280151
• PubChem CID: 51052225

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

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds