methyl 4-[(8S)-6-cyclooctyl-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: 207019
• Molecular Formular: C30H33N3O4
• Molecular Mass: 499.60072
• Monoisotopic Mass: 499.24710655
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCCCC1)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCCC1
• InChI: InChI=1S/C30H33N3O4/c1-37-30(36)20-15-13-19(14-16-20)28-27-23(22-11-7-8-12-24(22)31-27)17-25-29(35)32(18-26(34)33(25)28)21-9-5-3-2-4-6-10-21/h7-8,11-16,21,25,28,31H,2-6,9-10,17-18H2,1H3/t25-,28?/m0/s1
• InChIKey: NHFLEOHVRUDGBR-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-cyclooctyl-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-cyclooctyl-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: 164262929
• PubChem CID: 16401748

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7079916
• LogD (pH = 7.4): 4.7079916
• Log P: 4.7079916
• Molar Refractivity: 140.5562 cm^3
• Polarizability: 55.544834 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds