methyl 4-[(8S)-6-methyl-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: 197329
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: N12[C@H](C(=O)N(CC2=O)C)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H21N3O4/c1-25-12-19(27)26-18(22(25)28)11-16-15-5-3-4-6-17(15)24-20(16)21(26)13-7-9-14(10-8-13)23(29)30-2/h3-10,18,21,24H,11-12H2,1-2H3/t18-,21?/m0/s1
• InChIKey: MYZKESBEHPSPFW-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-methyl-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-methyl-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: 164253239
• PubChem CID: 16398942

CALCULATED PROPERTIES

• Acid pKa: 15.169955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.019584
• LogD (pH = 7.4): 2.019584
• Log P: 2.019584
• Molar Refractivity: 110.34 cm^3
• Polarizability: 43.381317 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds