1-ethylpyrrolidin-2-one 2-[(E)-({7-[8-formyl-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]ethyl 2-methylpropanoate

• ChemBase ID: 215242
• Molecular Formular: C42H52N2O10
• Molecular Mass: 744.86968
• Monoisotopic Mass: 744.36219587
• SMILES: c1(c2c(c3c(c(c(c(c3cc2C)C(C)C)O)O)C=O)O)c(c2c(c(c(c(c2cc1C)C(C)C)O)O)/C=N/CCOC(=O)C(C)C)O.N1(C(=O)CCC1)CC
• Canonical SMILES: O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(/C=N/CCOC(=O)C(C)C)c(c(c2C(C)C)O)O)C(C)C.CCN1CCCC1=O
• InChI: InChI=1S/C36H41NO9.C6H11NO/c1-15(2)24-20-11-18(7)26(32(41)28(20)22(30(39)34(24)43)13-37-9-10-46-36(45)17(5)6)27-19(8)12-21-25(16(3)4)35(44)31(40)23(14-38)29(21)33(27)42;1-2-7-5-3-4-6(7)8/h11-17,39-44H,9-10H2,1-8H3;2-5H2,1H3/b37-13+
• InChIKey: UMJKLYLTLRCPRZ-UMSCXFSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpyrrolidin-2-one 2-[(E)-({7-[8-formyl-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]ethyl 2-methylpropanoate
• IUPAC Traditional name: 2-pyrrolidinone, 1-ethyl- 2-[(E)-{[7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl)-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalen-1-yl]methylidene}amino]ethyl 2-methylpropanoate

Database IDs

• PubChem SID: 164271152
• PubChem CID: 16405856

CALCULATED PROPERTIES

• Acid pKa: 8.023919
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 8.355779
• LogD (pH = 7.4): 8.498116
• Log P: 8.600781
• Molar Refractivity: 179.211 cm^3
• Polarizability: 70.60644 Å^3
• Polar Surface Area: 177.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Polymer
• Classification: Rare Derivatives of Natural Compounds