(8S)-6-[(E)-[(3-ethoxy-4-hydroxyphenyl)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: 201581
• Molecular Formular: C29H26N4O4
• Molecular Mass: 494.54114
• Monoisotopic Mass: 494.19540533
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(/C=N/N2CC(=O)N3[C@H](C2=O)Cc2c(C3c3ccccc3)[nH]c3c2cccc3)ccc1O
• InChI: InChI=1S/C29H26N4O4/c1-2-37-25-14-18(12-13-24(25)34)16-30-32-17-26(35)33-23(29(32)36)15-21-20-10-6-7-11-22(20)31-27(21)28(33)19-8-4-3-5-9-19/h3-14,16,23,28,31,34H,2,15,17H2,1H3/b30-16+/t23-,28?/m0/s1
• InChIKey: DDOJRJASLCAMJH-QITNVTPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(3-ethoxy-4-hydroxyphenyl)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)-[(3-ethoxy-4-hydroxyphenyl)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: 164257491
• PubChem CID: 16399884

CALCULATED PROPERTIES

• Acid pKa: 9.573132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.827161
• LogD (pH = 7.4): 3.8243651
• Log P: 3.8272507
• Molar Refractivity: 139.7098 cm^3
• Polarizability: 54.239014 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds