[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 184468
• Molecular Formular: C26H26Cl2O14
• Molecular Mass: 633.38224
• Monoisotopic Mass: 632.06996087
• SMILES: C1(=C(C(=O)c2c(C1=O)c(c(c(c2O)Cl)Cl)O)CC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCC1=C(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2c(C1=O)c(O)c(c(c2O)Cl)Cl
• InChI: InChI=1S/C26H26Cl2O14/c1-6-12-18(33)14-15(20(35)17(28)16(27)19(14)34)21(36)22(12)42-26-25(40-11(5)32)24(39-10(4)31)23(38-9(3)30)13(41-26)7-37-8(2)29/h13,23-26,34-35H,6-7H2,1-5H3/t13-,23-,24+,25-,26+/m1/s1
• InChIKey: CZUNPHDKOQTAAB-ZELDCSPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164240378
• PubChem CID: 16395984

CALCULATED PROPERTIES

• Acid pKa: 7.586037
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 3.176588
• LogD (pH = 7.4): 2.9626372
• Log P: 3.180105
• Molar Refractivity: 139.6994 cm^3
• Polarizability: 55.63496 Å^3
• Polar Surface Area: 198.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds