methyl 4-[(8S)-6-(2-hydroxy-2-phenylethyl)-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: 196726
• Molecular Formular: C30H27N3O5
• Molecular Mass: 509.55248
• Monoisotopic Mass: 509.19507098
• SMILES: N12[C@H](C(=O)N(CC2=O)CC(c2ccccc2)O)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C30H27N3O5/c1-38-30(37)20-13-11-19(12-14-20)28-27-22(21-9-5-6-10-23(21)31-27)15-24-29(36)32(17-26(35)33(24)28)16-25(34)18-7-3-2-4-8-18/h2-14,24-25,28,31,34H,15-17H2,1H3/t24-,25?,28?/m0/s1
• InChIKey: QJIPBLDBFJECMF-UBWKCHSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-(2-hydroxy-2-phenylethyl)-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-(2-hydroxy-2-phenylethyl)-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: 164252636
• PubChem CID: 16398844

CALCULATED PROPERTIES

• Acid pKa: 14.056737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.113722
• LogD (pH = 7.4): 3.1137218
• Log P: 3.113722
• Molar Refractivity: 140.9151 cm^3
• Polarizability: 55.43185 Å^3
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds