4-{[(1R,2R,8R,14R)-5-[(acetyloxy)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}-4-oxobutanoic acid

• ChemBase ID: 187564
• Molecular Formular: C36H56O6
• Molecular Mass: 584.82624
• Monoisotopic Mass: 584.40768951
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)CCC(=O)O)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CC[C@H]1C(=C)C)COC(=O)C)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC1(C2[C@@H](CC1)C(=C)C)COC(=O)C)C)C)CCC(=O)O
• InChI: InChI=1S/C36H56O6/c1-22(2)24-13-18-36(21-41-23(3)37)20-19-34(7)25(31(24)36)9-10-27-33(6)16-15-28(42-30(40)12-11-29(38)39)32(4,5)26(33)14-17-35(27,34)8/h24-28,31H,1,9-21H2,2-8H3,(H,38,39)/t24-,25?,26?,27?,28?,31?,33-,34+,35+,36?/m0/s1
• InChIKey: QUVDNQFOKKUKAA-WTQPOICXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,2R,8R,14R)-5-[(acetyloxy)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}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(1R,2R,8R,14R)-5-[(acetyloxy)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}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164243474
• PubChem CID: 16396855

CALCULATED PROPERTIES

• Acid pKa: 4.258096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.610524
• LogD (pH = 7.4): 3.8812902
• Log P: 6.8743887
• Molar Refractivity: 161.8793 cm^3
• Polarizability: 65.189384 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds