12-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-10-[(3-methylphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

• ChemBase ID: 189309
• Molecular Formular: C31H27N3O3
• Molecular Mass: 489.56438
• Monoisotopic Mass: 489.20524174
• SMILES: c12c3c(cc(c1noc2c1c(C3=O)cccc1)N([C@@H]([C@@H](c1ccccc1)O)C)C)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Nc1cc(N([C@@H]([C@@H](c2ccccc2)O)C)C)c2c3c1C(=O)c1ccccc1c3on2
• InChI: InChI=1S/C31H27N3O3/c1-18-10-9-13-21(16-18)32-24-17-25(34(3)19(2)29(35)20-11-5-4-6-12-20)28-27-26(24)30(36)22-14-7-8-15-23(22)31(27)37-33-28/h4-17,19,29,32,35H,1-3H3/t19-,29+/m1/s1
• InChIKey: JTGFXCHRWZVSET-XBBWARJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-10-[(3-methylphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one
• IUPAC Traditional name: 12-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-10-[(3-methylphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^2,^7.0^1^3,^1^6]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one

Database IDs

• PubChem SID: 164245219
• PubChem CID: 5580365

CALCULATED PROPERTIES

• Acid pKa: 13.868179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 7.6385555
• LogD (pH = 7.4): 7.638556
• Log P: 7.638556
• Molar Refractivity: 146.0593 cm^3
• Polarizability: 57.397453 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds