6-methyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 181624
• Molecular Formular: C33H34N2O4
• Molecular Mass: 522.63406
• Monoisotopic Mass: 522.25185758
• SMILES: c12c(c(c(c(=O)o2)Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C)cc2c3c1CCCN3CCC2
• Canonical SMILES: O=c1oc2c(c(c1Cc1c(=O)oc3c(c1C)cc1c4c3CCCN4CCC1)C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C33H34N2O4/c1-18-24-15-20-7-3-11-34-13-5-9-22(28(20)34)30(24)38-32(36)26(18)17-27-19(2)25-16-21-8-4-12-35-14-6-10-23(29(21)35)31(25)39-33(27)37/h15-16H,3-14,17H2,1-2H3
• InChIKey: PJIPNTNNELTZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 6-methyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164237534
• PubChem CID: 3095448

CALCULATED PROPERTIES

• Acid pKa: -1.0800018
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6863508
• LogD (pH = 7.4): 2.6587508
• Log P: 2.9474454
• Molar Refractivity: 154.4718 cm^3
• Polarizability: 57.33495 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds