methyl 4-[(8S)-6-hexyl-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: 195665
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCCCC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C28H31N3O4/c1-3-4-5-8-15-30-17-24(32)31-23(27(30)33)16-21-20-9-6-7-10-22(20)29-25(21)26(31)18-11-13-19(14-12-18)28(34)35-2/h6-7,9-14,23,26,29H,3-5,8,15-17H2,1-2H3/t23-,26?/m0/s1
• InChIKey: KSEZDMIBYPOAGV-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-hexyl-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-hexyl-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: 164251575
• PubChem CID: 16398626

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2326202
• LogD (pH = 7.4): 4.2326202
• Log P: 4.2326202
• Molar Refractivity: 133.4156 cm^3
• Polarizability: 52.58988 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds