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

• ChemBase ID: 197707
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCCC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N3O4/c1-3-4-7-14-29-16-23(31)30-22(26(29)32)15-20-19-8-5-6-9-21(19)28-24(20)25(30)17-10-12-18(13-11-17)27(33)34-2/h5-6,8-13,22,25,28H,3-4,7,14-16H2,1-2H3/t22-,25?/m0/s1
• InChIKey: IQOHSKXEHOWFCV-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-4,7-dioxo-6-pentyl-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)-4,7-dioxo-6-pentyl-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: 164253617
• PubChem CID: 16399022

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7880516
• LogD (pH = 7.4): 3.7880516
• Log P: 3.7880516
• Molar Refractivity: 128.8146 cm^3
• Polarizability: 50.74747 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds