(1Z)-1-{[(4-acetylphenyl)amino]methylidene}-7-[(8Z)-8-{[(4-acetylphenyl)amino]methylidene}-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

• ChemBase ID: 190126
• Molecular Formular: C46H44N2O8
• Molecular Mass: 752.85016
• Monoisotopic Mass: 752.30976638
• SMILES: C\1(=C\Nc2ccc(C(=O)C)cc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4ccc(C(=O)C)cc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\Nc2ccc(cc2)C(=O)C)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/Nc1ccc(cc1)C(=O)C)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C46H44N2O8/c1-21(2)35-31-17-23(5)37(43(53)39(31)33(41(51)45(35)55)19-47-29-13-9-27(10-14-29)25(7)49)38-24(6)18-32-36(22(3)4)46(56)42(52)34(40(32)44(38)54)20-48-30-15-11-28(12-16-30)26(8)50/h9-22,47-48,53-56H,1-8H3/b33-19-,34-20-
• InChIKey: TXQYWGDKCCXXID-NBDJWBGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1-{[(4-acetylphenyl)amino]methylidene}-7-[(8Z)-8-{[(4-acetylphenyl)amino]methylidene}-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one
• IUPAC Traditional name: (1Z)-1-{[(4-acetylphenyl)amino]methylidene}-7-[(8Z)-8-{[(4-acetylphenyl)amino]methylidene}-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxonaphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methylnaphthalen-2-one

Database IDs

• PubChem SID: 164246036
• PubChem CID: 5913438

CALCULATED PROPERTIES

• Acid pKa: 7.460569
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 7.7504025
• LogD (pH = 7.4): 7.4581037
• Log P: 7.7551084
• Molar Refractivity: 223.968 cm^3
• Polarizability: 83.64652 Å^3
• Polar Surface Area: 173.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds