4-[(2S,11R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-en-14-yl]pentanoic acid

• ChemBase ID: 181993
• Molecular Formular: C29H46O4
• Molecular Mass: 458.67314
• Monoisotopic Mass: 458.33960995
• SMILES: [C@@]12(C3=C([C@@]4(C(C(C(OC(=O)C)CC4)(C)C)CC3)C)CC[C@@]1(C(CC2)C(CCC(=O)O)C)C)C
• Canonical SMILES: OC(=O)CCC(C1CC[C@@]2([C@]1(C)CCC1=C2CCC2[C@]1(C)CCC(C2(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C29H46O4/c1-18(8-11-25(31)32)20-12-16-29(7)22-9-10-23-26(3,4)24(33-19(2)30)14-15-27(23,5)21(22)13-17-28(20,29)6/h18,20,23-24H,8-17H2,1-7H3,(H,31,32)/t18?,20?,23?,24?,27-,28-,29+/m1/s1
• InChIKey: OBBXOFBLEKETGL-LGKDIKHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,11R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-14-yl]pentanoic acid
• IUPAC Traditional name: 4-[(2S,11R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(10)-en-14-yl]pentanoic acid

Database IDs

• PubChem SID: 164237903
• PubChem CID: 42648513

CALCULATED PROPERTIES

• Acid pKa: 4.792754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.272574
• LogD (pH = 7.4): 3.4977298
• Log P: 6.056979
• Molar Refractivity: 130.761 cm^3
• Polarizability: 52.257698 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds