[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4-dihydroxy-7-methoxy-6-methyl-5,8-dioxo-3-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-5,8-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate

• ChemBase ID: 180854
• Molecular Formular: C40H46O23S2
• Molecular Mass: 958.90944
• Monoisotopic Mass: 958.18712973
• SMILES: c12c(C(=O)C(=C(C1=O)C)OC)c(c(c(c2O)S[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
• Canonical SMILES: COC1=C(C)C(=O)c2c(C1=O)c(O)c(c(c2O)S[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C40H46O23S2/c1-13-26(49)24-25(27(50)30(13)53-10)29(52)38(65-40-36(61-21(9)48)34(59-19(7)46)32(57-17(5)44)23(63-40)12-55-15(3)42)37(28(24)51)64-39-35(60-20(8)47)33(58-18(6)45)31(56-16(4)43)22(62-39)11-54-14(2)41/h22-23,31-36,39-40,51-52H,11-12H2,1-10H3/t22-,23+,31-,32+,33+,34-,35-,36+,39+,40-/m0/s1
• InChIKey: MPZZMFJRWCJZJD-FHJGJLISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4-dihydroxy-7-methoxy-6-methyl-5,8-dioxo-3-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-5,8-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4-dihydroxy-7-methoxy-6-methyl-5,8-dioxo-3-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}naphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164236764
• PubChem CID: 16395067

CALCULATED PROPERTIES

• Acid pKa: 9.318556
• H Acceptors: 15
• H Donor: 2
• LogD (pH = 5.5): 1.3582777
• LogD (pH = 7.4): 1.3531784
• Log P: 1.358343
• Molar Refractivity: 215.7567 cm^3
• Polarizability: 86.893425 Å^3
• Polar Surface Area: 312.69 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds