(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 180898
• Molecular Formular: C38H56O4
• Molecular Mass: 576.84884
• Monoisotopic Mass: 576.41786027
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)/C=C/c1cc(c(cc1)OC)OC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C38H56O4/c1-6-7-8-9-10-11-12-28-16-18-32-31-17-15-29-26-30(21-23-38(29,3)33(31)22-24-37(28,32)2)42-36(39)20-14-27-13-19-34(40-4)35(25-27)41-5/h13-15,19-20,25,28,30-33H,6-12,16-18,21-24,26H2,1-5H3/b20-14+/t28?,30-,31?,32?,33?,37+,38-/m0/s1
• InChIKey: GOSYUKPWUIGIFO-LBDSLQGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164236808
• PubChem CID: 16395077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.146537
• LogD (pH = 7.4): 10.146537
• Log P: 10.146537
• Molar Refractivity: 173.2154 cm^3
• Polarizability: 68.079216 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds