2-({4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[10.7.1.113,19.02,7.08,20.016,19]henicosa-2(7),3,5-trien-11-yl}oxy)acetic acid

• ChemBase ID: 188610
• Molecular Formular: C23H24N2O8
• Molecular Mass: 456.44526
• Monoisotopic Mass: 456.15326574
• SMILES: N12C3C(C45N(C(=O)C(=O)C(C3C(CC2=O)OCC(=O)O)C4)CC5)c2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2N3C(=O)CC(C4C3C(c2cc1OC)C12CCN2C(=O)C(=O)C4C1)OCC(=O)O
• InChI: InChI=1S/C23H24N2O8/c1-31-13-5-10-12(6-14(13)32-2)25-16(26)7-15(33-9-17(27)28)18-11-8-23(19(10)20(18)25)3-4-24(23)22(30)21(11)29/h5-6,11,15,18-20H,3-4,7-9H2,1-2H3,(H,27,28)
• InChIKey: RXLPSBUAFKMRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[10.7.1.1^1^3,^1^9.0^2,^7.0^8,^2^0.0^1^6,^1^9]henicosa-2(7),3,5-trien-11-yl}oxy)acetic acid
• IUPAC Traditional name: ({4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[10.7.1.1^1^3,^1^9.0^2,^7.0^8,^2^0.0^1^6,^1^9]henicosa-2(7),3,5-trien-11-yl}oxy)acetic acid

Database IDs

• PubChem SID: 164244520
• PubChem CID: 3145831

CALCULATED PROPERTIES

• Acid pKa: 3.2323093
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.935346
• LogD (pH = 7.4): -4.12804
• Log P: -0.6884567
• Molar Refractivity: 110.7308 cm^3
• Polarizability: 43.23831 Å^3
• Polar Surface Area: 122.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds