methyl 4-[(8S)-6-(2-methoxyethyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 205001
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: N12[C@H](C(=O)N(CC2=O)CCOC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O5/c1-32-12-11-27-14-21(29)28-20(24(27)30)13-18-17-5-3-4-6-19(17)26-22(18)23(28)15-7-9-16(10-8-15)25(31)33-2/h3-10,20,23,26H,11-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: XZZMYTZNLVZKHB-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-(2-methoxyethyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-(2-methoxyethyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164260911
• PubChem CID: 16401271

CALCULATED PROPERTIES

• Acid pKa: 15.16994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9726083
• LogD (pH = 7.4): 1.9726083
• Log P: 1.9726083
• Molar Refractivity: 121.3835 cm^3
• Polarizability: 47.76134 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds