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

• ChemBase ID: 184764
• Molecular Formular: C46H48N2O6
• Molecular Mass: 724.88312
• Monoisotopic Mass: 724.35123727
• SMILES: C\1(=C\N[C@H](c2ccccc2)C)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/N[C@H](c4ccccc4)C)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\N[C@H](c2ccccc2)C)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/N[C@H](c1ccccc1)C)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C46H48N2O6/c1-23(2)35-31-19-25(5)37(43(51)39(31)33(41(49)45(35)53)21-47-27(7)29-15-11-9-12-16-29)38-26(6)20-32-36(24(3)4)46(54)42(50)34(40(32)44(38)52)22-48-28(8)30-17-13-10-14-18-30/h9-24,27-28,47-48,51-54H,1-8H3/b33-21-,34-22-/t27-,28-/m0/s1
• InChIKey: QZMZXIWBPGRBOD-GDXVNCRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240674
• PubChem CID: 16396079

CALCULATED PROPERTIES

• Acid pKa: 7.474631
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 9.638159
• LogD (pH = 7.4): 9.35569
• Log P: 9.644105
• Molar Refractivity: 218.1084 cm^3
• Polarizability: 83.574974 Å^3
• Polar Surface Area: 139.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds