[(1R,2R,14R)-1,2,14,18,18-pentamethyl-17-{[(2E)-3-phenylprop-2-enoyl]oxy}-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 184392
• Molecular Formular: C48H62O4
• Molecular Mass: 703.00348
• Monoisotopic Mass: 702.46481046
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)/C=C/c5ccccc5)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CCC1C(=C)C)COC(=O)/C=C/c1ccccc1)C)C
• Canonical SMILES: O=C(OCC12CCC(C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OC(=O)/C=C/c1ccccc1)C(=C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C48H62O4/c1-33(2)36-24-29-48(32-51-41(49)22-18-34-14-10-8-11-15-34)31-30-46(6)37(43(36)48)20-21-39-45(5)27-26-40(44(3,4)38(45)25-28-47(39,46)7)52-42(50)23-19-35-16-12-9-13-17-35/h8-19,22-23,36-40,43H,1,20-21,24-32H2,2-7H3/b22-18+,23-19+/t36?,37?,38?,39?,40?,43?,45-,46+,47+,48?/m0/s1
• InChIKey: OADZSFPWAGMTDV-QWRSHYLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,14R)-1,2,14,18,18-pentamethyl-17-{[(2E)-3-phenylprop-2-enoyl]oxy}-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: [(1R,2R,14R)-1,2,14,18,18-pentamethyl-17-{[(2E)-3-phenylprop-2-enoyl]oxy}-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164240302
• PubChem CID: 16395961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.235057
• LogD (pH = 7.4): 12.235057
• Log P: 12.235057
• Molar Refractivity: 211.8184 cm^3
• Polarizability: 83.59343 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds