[(1R,2R,5S,8R,9S,13R,14R,17S)-17-hydroxy-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: 208298
• Molecular Formular: C40H58O4
• Molecular Mass: 602.88612
• Monoisotopic Mass: 602.43351034
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C([C@H](CC4)O)(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)O)C(=C)C
• InChI: InChI=1S/C40H58O4/c1-26(2)29-17-22-40(25-44-34(42)16-11-27-9-12-28(43-8)13-10-27)24-23-38(6)30(35(29)40)14-15-32-37(5)20-19-33(41)36(3,4)31(37)18-21-39(32,38)7/h9-13,16,29-33,35,41H,1,14-15,17-25H2,2-8H3/b16-11+/t29-,30?,31?,32+,33-,35-,37-,38+,39+,40+/m0/s1
• InChIKey: BTKOBXLKOUNJAZ-XMESGVDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,5S,8R,9S,13R,14R,17S)-17-hydroxy-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-hydroxy-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: 164264208
• PubChem CID: 16402180

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 9.043495
• LogD (pH = 7.4): 9.043495
• Log P: 9.043495
• Molar Refractivity: 178.7139 cm^3
• Polarizability: 70.97478 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds