2-({[(1R,2R,14R)-5-[(2-carboxybenzoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]oxy}carbonyl)benzoic acid

• ChemBase ID: 182533
• Molecular Formular: C46H58O8
• Molecular Mass: 738.94792
• Monoisotopic Mass: 738.41316882
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)c5c(C(=O)O)cccc5)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CCC1C(=C)C)COC(=O)c1c(C(=O)O)cccc1)C)C
• Canonical SMILES: OC(=O)c1ccccc1C(=O)OCC12CCC(C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OC(=O)c1ccccc1C(=O)O)C(=C)C
• InChI: InChI=1S/C46H58O8/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50)/t28?,33?,34?,35?,36?,37?,43-,44+,45+,46?/m0/s1
• InChIKey: MONAOJUXJOXWQB-SGDDSLAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,2R,14R)-5-[(2-carboxybenzoyloxy)methyl]-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-17-yl]oxy}carbonyl)benzoic acid
• IUPAC Traditional name: 2-({[(1R,2R,14R)-5-[(2-carboxybenzoyloxy)methyl]-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-17-yl]oxy}carbonyl)benzoic acid

Database IDs

• PubChem SID: 164238443
• PubChem CID: 10169258

CALCULATED PROPERTIES

• Acid pKa: 2.7831357
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.702459
• LogD (pH = 7.4): 3.545629
• Log P: 10.473041
• Molar Refractivity: 206.8394 cm^3
• Polarizability: 81.09782 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds