4-{[(2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4-oxobutanoic acid

• ChemBase ID: 190619
• Molecular Formular: C23H34O5
• Molecular Mass: 390.51306
• Monoisotopic Mass: 390.24062419
• SMILES: [C@]12(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1CC(OC(=O)CCC(=O)O)CC2)C
• Canonical SMILES: OC(=O)CCC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/t14-,15?,16?,17?,18?,22-,23-/m0/s1
• InChIKey: ZXXJWQGLXHCSFH-MPDXHRMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164246529
• PubChem CID: 16397570

CALCULATED PROPERTIES

• Acid pKa: 4.110753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6297882
• LogD (pH = 7.4): 0.94112396
• Log P: 4.0332727
• Molar Refractivity: 103.8537 cm^3
• Polarizability: 41.551643 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds