(8S)-6-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201777
• Molecular Formular: C28H24N4O4
• Molecular Mass: 480.51456
• Monoisotopic Mass: 480.17975527
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=N/N2CC(=O)N3[C@H](C2=O)Cc2c(C3c3ccccc3)[nH]c3c2cccc3)ccc1O
• InChI: InChI=1S/C28H24N4O4/c1-36-24-13-17(11-12-23(24)33)15-29-31-16-25(34)32-22(28(31)35)14-20-19-9-5-6-10-21(19)30-26(20)27(32)18-7-3-2-4-8-18/h2-13,15,22,27,30,33H,14,16H2,1H3/b29-15+/t22-,27?/m0/s1
• InChIKey: QMJFEILZNAYXQM-SJYJOCPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164257687
• PubChem CID: 16399927

CALCULATED PROPERTIES

• Acid pKa: 9.585943
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4703584
• LogD (pH = 7.4): 3.4676406
• Log P: 3.4704428
• Molar Refractivity: 134.9612 cm^3
• Polarizability: 52.396786 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds