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

• ChemBase ID: 197098
• Molecular Formular: C29H26N4O4
• Molecular Mass: 494.54114
• Monoisotopic Mass: 494.19540533
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1c(cc(OCc3ccccc3)cc1)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1cc(OCc2ccccc2)ccc1/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N4O4/c1-36-27-13-21(37-18-19-7-3-2-4-8-19)12-11-20(27)15-30-33-17-28(34)32-16-25-23(14-26(32)29(33)35)22-9-5-6-10-24(22)31-25/h2-13,15,26,31H,14,16-18H2,1H3/b30-15+/t26-/m0/s1
• InChIKey: XQDDBEJMLHESFY-WHYXJLTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-{[4-(benzyloxy)-2-methoxyphenyl]methylidene}amino]-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-(benzyloxy)-2-methoxyphenyl]methylidene}amino]-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: 164253008
• PubChem CID: 16398910

CALCULATED PROPERTIES

• Acid pKa: 15.228502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5565522
• LogD (pH = 7.4): 3.5565696
• Log P: 3.5565698
• Molar Refractivity: 139.7733 cm^3
• Polarizability: 54.311558 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds