[(1R,2R,14R)-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-phenylprop-2-enoate

• ChemBase ID: 185913
• Molecular Formular: C39H56O3
• Molecular Mass: 572.86014
• Monoisotopic Mass: 572.42294565
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(CC4)O)(C)C)CC3)C)CCC1C1C(CC2)(CCC1C(=C)C)COC(=O)/C=C/c1ccccc1)C)C
• Canonical SMILES: O=C(/C=C/c1ccccc1)OCC12CCC(C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)O)C(=C)C
• InChI: InChI=1S/C39H56O3/c1-26(2)28-17-22-39(25-42-33(41)16-13-27-11-9-8-10-12-27)24-23-37(6)29(34(28)39)14-15-31-36(5)20-19-32(40)35(3,4)30(36)18-21-38(31,37)7/h8-13,16,28-32,34,40H,1,14-15,17-25H2,2-7H3/b16-13+/t28?,29?,30?,31?,32?,34?,36-,37+,38+,39?/m0/s1
• InChIKey: LXCNPSDULNZQOW-ABXITERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,14R)-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-phenylprop-2-enoate
• IUPAC Traditional name: [(1R,2R,14R)-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-phenylprop-2-enoate

Database IDs

• PubChem SID: 164241823
• PubChem CID: 16396408

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 9.201166
• LogD (pH = 7.4): 9.201166
• Log P: 9.201166
• Molar Refractivity: 172.2507 cm^3
• Polarizability: 68.47864 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Cis-trans isomers
• Classification: Derivatives & analogs of Natural Compounds