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

• ChemBase ID: 183168
• Molecular Formular: C42H52N2O10
• Molecular Mass: 744.86968
• Monoisotopic Mass: 744.36219587
• SMILES: C\1(=C\NCCCCCC(=O)O)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NCCCCCC(=O)O)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: OC(=O)CCCCCN/C=C/1\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)/C(=C/NCCCCCC(=O)O)/C(=O)C(=C2C(C)C)O)C(C)C)O
• InChI: InChI=1S/C42H52N2O10/c1-21(2)31-25-17-23(5)33(39(51)35(25)27(37(49)41(31)53)19-43-15-11-7-9-13-29(45)46)34-24(6)18-26-32(22(3)4)42(54)38(50)28(36(26)40(34)52)20-44-16-12-8-10-14-30(47)48/h17-22,43-44,51-54H,7-16H2,1-6H3,(H,45,46)(H,47,48)/b27-19-,28-20-
• InChIKey: FUPDMJQIVFSMNG-RSSRHXQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239078
• PubChem CID: 6273807

CALCULATED PROPERTIES

• Acid pKa: 4.0278044
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): 4.4776587
• LogD (pH = 7.4): 0.77931374
• Log P: 6.5388136
• Molar Refractivity: 209.5276 cm^3
• Polarizability: 80.115456 Å^3
• Polar Surface Area: 213.72 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds