4-{2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoic acid

• ChemBase ID: 119049
• Molecular Formular: C25H36O6
• Molecular Mass: 432.54974
• Monoisotopic Mass: 432.25118887
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17-,18-,19-,20+,24-,25-/m0/s1
• InChIKey: KLRNMIUKAXHHFS-PBTUIDMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
• Synonyms: 4-(2-((5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid

Database IDs

• PubChem SID: 162107270
• PubChem CID: 11869535

CALCULATED PROPERTIES

• Acid pKa: 3.742547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8854797
• LogD (pH = 7.4): 0.3553506
• Log P: 3.643179
• Molar Refractivity: 113.6256 cm^3
• Polarizability: 45.32704 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true