5,6-dihydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-14-(propan-2-yl)-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: 227373
• Molecular Formular: C24H21N3O7
• Molecular Mass: 463.43944
• Monoisotopic Mass: 463.13795003
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc3c(c(c2)OC)OCCO3)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc2c1OCCO2)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C(C)C
• InChI: InChI=1S/C24H21N3O7/c1-10(2)27-23-17(24(30)26-27)16(11-8-14(31-3)21-15(9-11)32-6-7-33-21)22-18(25-23)12-4-5-13(28)19(29)20(12)34-22/h4-5,8-10,28-29H,6-7H2,1-3H3,(H,26,30)
• InChIKey: IWJRTEBWLHTTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-14-(propan-2-yl)-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-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164283283
• PubChem CID: 71754503

CALCULATED PROPERTIES

• Acid pKa: 7.1215124
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.0983284
• LogD (pH = 7.4): 2.6545591
• Log P: 3.1093352
• Molar Refractivity: 131.2037 cm^3
• Polarizability: 49.09135 Å^3
• Polar Surface Area: 126.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds