5,6-dihydroxy-10-[4-(octyloxy)phenyl]-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: 227829
• Molecular Formular: C29H33N3O5
• Molecular Mass: 503.58942
• Monoisotopic Mass: 503.24202117
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(cc2)OCCCCCCCC)oc2c1ccc(c2O)O
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C29H33N3O5/c1-4-5-6-7-8-9-16-36-19-12-10-18(11-13-19)22-23-28(32(17(2)3)31-29(23)35)30-24-20-14-15-21(33)25(34)26(20)37-27(22)24/h10-15,17,33-34H,4-9,16H2,1-3H3,(H,31,35)
• InChIKey: FLXCWXMIDGPWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-10-[4-(octyloxy)phenyl]-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-[4-(octyloxy)phenyl]-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: 164283739
• PubChem CID: 71754947

CALCULATED PROPERTIES

• Acid pKa: 7.12159
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 6.686992
• LogD (pH = 7.4): 6.243634
• Log P: 6.698376
• Molar Refractivity: 152.5239 cm^3
• Polarizability: 57.689903 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds