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

• ChemBase ID: 182775
• Molecular Formular: C44H58N4O8
• Molecular Mass: 770.95332
• Monoisotopic Mass: 770.42546484
• SMILES: C\1(=C\NCCCN2CCOCC2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NCCCN4CCOCC4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NCCCN2CCOCC2)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NCCCN1CCOCC1)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C44H58N4O8/c1-25(2)33-29-21-27(5)35(41(51)37(29)31(39(49)43(33)53)23-45-9-7-11-47-13-17-55-18-14-47)36-28(6)22-30-34(26(3)4)44(54)40(50)32(38(30)42(36)52)24-46-10-8-12-48-15-19-56-20-16-48/h21-26,45-46,51-54H,7-20H2,1-6H3/b31-23-,32-24-
• InChIKey: GBBGYMDPZSCBLJ-PUHRYQSPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238685
• PubChem CID: 5930426

CALCULATED PROPERTIES

• Acid pKa: 7.6734257
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 1.9697723
• LogD (pH = 7.4): 4.4821987
• Log P: 4.3076305
• Molar Refractivity: 223.9636 cm^3
• Polarizability: 85.7451 Å^3
• Polar Surface Area: 164.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds