(8S)-2,2-dimethyl-6-[(E)-[(3,4,5-trimethoxyphenyl)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: 201308
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1cc(c(c(c1)OC)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1cc(/C=N/N2CC(=O)N3[C@H](C2=O)Cc2c(C3(C)C)[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C26H28N4O5/c1-26(2)24-17(16-8-6-7-9-18(16)28-24)12-19-25(32)29(14-22(31)30(19)26)27-13-15-10-20(33-3)23(35-5)21(11-15)34-4/h6-11,13,19,28H,12,14H2,1-5H3/b27-13+/t19-/m0/s1
• InChIKey: QLXLGGZMUKDBQY-LZKBWWOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[(E)-[(3,4,5-trimethoxyphenyl)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)-2,2-dimethyl-6-[(E)-[(3,4,5-trimethoxyphenyl)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: 164257218
• PubChem CID: 9620253

CALCULATED PROPERTIES

• Acid pKa: 15.111928
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3715413
• LogD (pH = 7.4): 2.3715768
• Log P: 2.371577
• Molar Refractivity: 130.6809 cm^3
• Polarizability: 50.928493 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds