4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid

• ChemBase ID: 209418
• Molecular Formular: C25H34O7
• Molecular Mass: 446.53326
• Monoisotopic Mass: 446.23045343
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C25H34O7/c1-23-10-7-16(26)13-15(23)3-4-17-18(23)8-11-24(2)19(17)9-12-25(24,31)20(27)14-32-22(30)6-5-21(28)29/h13,17-19,31H,3-12,14H2,1-2H3,(H,28,29)/t17-,18+,19+,23+,24+,25+/m1/s1
• InChIKey: ZUSLTNVVLZIBMU-ZNWBHODBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164265328
• PubChem CID: 15030678

CALCULATED PROPERTIES

• Acid pKa: 3.6580515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0105938
• LogD (pH = 7.4): -0.47197282
• Log P: 2.8499193
• Molar Refractivity: 115.8523 cm^3
• Polarizability: 45.734726 Å^3
• Polar Surface Area: 117.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds