6-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 216649
• Molecular Formular: C25H31NO7
• Molecular Mass: 457.51614
• Monoisotopic Mass: 457.21005234
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCCCCC(=O)O
• InChI: InChI=1S/C25H31NO7/c1-25(2)11-10-17-18(33-25)13-19(22-15-7-6-8-16(15)24(30)32-23(17)22)31-14-20(27)26-12-5-3-4-9-21(28)29/h13H,3-12,14H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: GBYYTQZWNVHZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164272559
• PubChem CID: 16406907

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9554112
• LogD (pH = 7.4): 0.20346583
• Log P: 3.112925
• Molar Refractivity: 120.425 cm^3
• Polarizability: 46.767826 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds