2-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-2-phenylacetic acid

• ChemBase ID: 202177
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C28H27NO6/c1-15-18(12-13-23(30)29-24(27(31)32)17-8-4-3-5-9-17)28(33)35-25-16(2)26-21(14-20(15)25)19-10-6-7-11-22(19)34-26/h3-5,8-9,14,24H,6-7,10-13H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: AGLLJUZJKSKSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-2-phenylacetic acid
• IUPAC Traditional name: (3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164258087
• PubChem CID: 4552962

CALCULATED PROPERTIES

• Acid pKa: 3.4142258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6932604
• LogD (pH = 7.4): 1.3679577
• Log P: 4.767239
• Molar Refractivity: 129.6125 cm^3
• Polarizability: 50.680515 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds