8-[(E)-N-(2,6-dimethylphenyl)carboximidoyl]-2-{8-[(E)-N-(2,6-dimethylphenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-3-methyl-5-(propan-2-yl)naphthalene-1,6,7-triol

• ChemBase ID: 186953
• Molecular Formular: C46H48N2O6
• Molecular Mass: 724.88312
• Monoisotopic Mass: 724.35123727
• SMILES: c1(c2c(c(c(c1O)O)C(C)C)cc(c(c1c(c3c(c(c(c(c3cc1C)C(C)C)O)O)/C=N/c1c(cccc1C)C)O)c2O)C)/C=N/c1c(cccc1C)C
• Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N/c1c(C)cccc1C)c(c(c2C(C)C)O)O)O)/C=N/c1c(C)cccc1C)O
• InChI: InChI=1S/C46H48N2O6/c1-21(2)33-29-17-27(9)35(43(51)37(29)31(41(49)45(33)53)19-47-39-23(5)13-11-14-24(39)6)36-28(10)18-30-34(22(3)4)46(54)42(50)32(38(30)44(36)52)20-48-40-25(7)15-12-16-26(40)8/h11-22,49-54H,1-10H3/b47-19+,48-20+
• InChIKey: NPMJHDBMPKEOHP-ZWPMETIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(E)-N-(2,6-dimethylphenyl)carboximidoyl]-2-{8-[(E)-N-(2,6-dimethylphenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-3-methyl-5-(propan-2-yl)naphthalene-1,6,7-triol
• IUPAC Traditional name: 8-[(E)-N-(2,6-dimethylphenyl)carboximidoyl]-2-{8-[(E)-N-(2,6-dimethylphenyl)carboximidoyl]-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl}-5-isopropyl-3-methylnaphthalene-1,6,7-triol

Database IDs

• PubChem SID: 164242863
• PubChem CID: 5900230

CALCULATED PROPERTIES

• Acid pKa: 7.7881365
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 13.094594
• LogD (pH = 7.4): 12.932071
• Log P: 13.097101
• Molar Refractivity: 225.268 cm^3
• Polarizability: 85.7669 Å^3
• Polar Surface Area: 146.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds