5,6-dihydroxy-14-(propan-2-yl)-10-(2,3,4-trimethoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 227473
• Molecular Formular: C24H23N3O7
• Molecular Mass: 465.45532
• Monoisotopic Mass: 465.15360009
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2c(c(c(cc2)OC)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C24H23N3O7/c1-10(2)27-23-16(24(30)26-27)15(11-7-9-14(31-3)21(33-5)20(11)32-4)22-17(25-23)12-6-8-13(28)18(29)19(12)34-22/h6-10,28-29H,1-5H3,(H,26,30)
• InChIKey: CIJAIKYAZGSGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-14-(propan-2-yl)-10-(2,3,4-trimethoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 5,6-dihydroxy-14-isopropyl-10-(2,3,4-trimethoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164283383
• PubChem CID: 71754604

CALCULATED PROPERTIES

• Acid pKa: 7.119634
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.2702408
• LogD (pH = 7.4): 2.8249056
• Log P: 3.2808602
• Molar Refractivity: 133.1727 cm^3
• Polarizability: 49.821594 Å^3
• Polar Surface Area: 126.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds