(8S)-6-[(E)-[(3-ethoxy-4-hydroxyphenyl)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: 197384
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1cc(c(cc1)O)OCC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCOc1cc(/C=N/N2CC(=O)N3[C@H](C2=O)Cc2c(C3)[nH]c3c2cccc3)ccc1O
• InChI: InChI=1S/C23H22N4O4/c1-2-31-21-9-14(7-8-20(21)28)11-24-27-13-22(29)26-12-18-16(10-19(26)23(27)30)15-5-3-4-6-17(15)25-18/h3-9,11,19,25,28H,2,10,12-13H2,1H3/b24-11+/t19-/m0/s1
• InChIKey: SFUYHZVMEHPOAU-AZCDICLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(3-ethoxy-4-hydroxyphenyl)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)-[(3-ethoxy-4-hydroxyphenyl)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: 164253294
• PubChem CID: 16398954

CALCULATED PROPERTIES

• Acid pKa: 9.573132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0429287
• LogD (pH = 7.4): 2.040125
• Log P: 2.0430107
• Molar Refractivity: 115.427 cm^3
• Polarizability: 44.651108 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