4-[(Z)-[(7-{8-[(Z)-N-(4-cyanophenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalen-1-yl)methylidene]amino]benzonitrile

• ChemBase ID: 190146
• Molecular Formular: C44H38N4O6
• Molecular Mass: 718.79572
• Monoisotopic Mass: 718.27913496
• 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\c1ccc(C#N)cc1)O)c2O)C)/C=N\c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)/N=C\c1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(/C=N\c1ccc(cc1)C#N)c(c(c2C(C)C)O)O)C(C)C
• InChI: InChI=1S/C44H38N4O6/c1-21(2)33-29-15-23(5)35(41(51)37(29)31(39(49)43(33)53)19-47-27-11-7-25(17-45)8-12-27)36-24(6)16-30-34(22(3)4)44(54)40(50)32(38(30)42(36)52)20-48-28-13-9-26(18-46)10-14-28/h7-16,19-22,49-54H,1-6H3/b47-19-,48-20-
• InChIKey: NGPDCWSGFYAZDZ-RMGMGDRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(Z)-[(7-{8-[(Z)-N-(4-cyanophenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalen-1-yl)methylidene]amino]benzonitrile
• IUPAC Traditional name: 4-[(Z)-[(7-{8-[(Z)-N-(4-cyanophenyl)carboximidoyl]-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl}-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalen-1-yl)methylidene]amino]benzonitrile

Database IDs

• PubChem SID: 164246056
• PubChem CID: 16397443

CALCULATED PROPERTIES

• Acid pKa: 7.3569
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 10.749599
• LogD (pH = 7.4): 10.358828
• Log P: 10.755608
• Molar Refractivity: 216.5464 cm^3
• Polarizability: 82.31091 Å^3
• Polar Surface Area: 193.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds