(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,4E)-5-phenylpenta-2,4-dienoate

• ChemBase ID: 224205
• Molecular Formular: C38H54O2
• Molecular Mass: 542.83416
• Monoisotopic Mass: 542.41238097
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)/C=C/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/C=C/c1ccccc1)C)C
• InChI: InChI=1S/C38H54O2/c1-27(2)12-11-13-28(3)33-20-21-34-32-19-18-30-26-31(22-24-37(30,4)35(32)23-25-38(33,34)5)40-36(39)17-10-9-16-29-14-7-6-8-15-29/h6-10,14-18,27-28,31-35H,11-13,19-26H2,1-5H3/b16-9+,17-10+/t28-,31+,32?,33-,34?,35?,37+,38-/m1/s1
• InChIKey: ZQWQUQIGDLYSOC-FTVQGQTDSA-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,4E)-5-phenylpenta-2,4-dienoate
• 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,4E)-5-phenylpenta-2,4-dienoate

Database IDs

• PubChem SID: 164280115
• PubChem CID: 51052190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.673995
• LogD (pH = 7.4): 10.673995
• Log P: 10.673995
• Molar Refractivity: 170.5028 cm^3
• Polarizability: 66.553825 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds