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

• ChemBase ID: 182814
• Molecular Formular: C26H26O13S
• Molecular Mass: 578.54184
• Monoisotopic Mass: 578.10941189
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)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
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](SC2=C(OC(=O)C)C(=O)c3c(C2=O)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H26O13S/c1-11(27)34-10-18-21(35-12(2)28)23(37-14(4)30)24(38-15(5)31)26(39-18)40-25-20(33)17-9-7-6-8-16(17)19(32)22(25)36-13(3)29/h6-9,18,21,23-24,26H,10H2,1-5H3/t18-,21-,23+,24-,26+/m1/s1
• InChIKey: GCZJISWOQOXTQV-RKSPPMAESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238724
• PubChem CID: 13831901

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.23085308
• LogD (pH = 7.4): 0.23085308
• Log P: 0.23085308
• Molar Refractivity: 134.5566 cm^3
• Polarizability: 53.51735 Å^3
• Polar Surface Area: 174.87 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds