[(1R,2R,5S,8R,9S,13R,14R,17S)-17-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 210871
• Molecular Formular: C50H66O6
• Molecular Mass: 763.05544
• Monoisotopic Mass: 762.48593983
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C([C@@H](OC(=O)/C=C/c5ccc(cc5)OC)CC4)(C)C)CC3)C)CCC1[C@H]1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)/C=C/c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)OC[C@@]12CC[C@H]([C@H]2C2[C@](CC1)(C)[C@]1(C)CCC3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c1ccc(cc1)OC)C(=C)C
• InChI: InChI=1S/C50H66O6/c1-33(2)38-24-29-50(32-55-43(51)22-14-34-10-16-36(53-8)17-11-34)31-30-48(6)39(45(38)50)20-21-41-47(5)27-26-42(46(3,4)40(47)25-28-49(41,48)7)56-44(52)23-15-35-12-18-37(54-9)19-13-35/h10-19,22-23,38-42,45H,1,20-21,24-32H2,2-9H3/b22-14+,23-15+/t38-,39?,40?,41+,42-,45-,47-,48+,49+,50+/m0/s1
• InChIKey: MGHUUVMVADBVMO-PKANOJNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,5S,8R,9S,13R,14R,17S)-17-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-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-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(1R,2R,5S,8R,9S,13R,14R,17S)-17-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-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-(4-methoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164266781
• PubChem CID: 16403531

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.919714
• LogD (pH = 7.4): 11.919714
• Log P: 11.919714
• Molar Refractivity: 224.7448 cm^3
• Polarizability: 88.58665 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds