methyl 4-[(8S)-6-heptyl-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: 206068
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCCCCC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: CCCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H33N3O4/c1-3-4-5-6-9-16-31-18-25(33)32-24(28(31)34)17-22-21-10-7-8-11-23(21)30-26(22)27(32)19-12-14-20(15-13-19)29(35)36-2/h7-8,10-15,24,27,30H,3-6,9,16-18H2,1-2H3/t24-,27?/m0/s1
• InChIKey: MOPDRAFJQJNZIY-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-heptyl-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-heptyl-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: 164261978
• PubChem CID: 16401513

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.677189
• LogD (pH = 7.4): 4.677189
• Log P: 4.677189
• Molar Refractivity: 138.0166 cm^3
• Polarizability: 54.432575 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds