(2S,3R,4S,5S,6R)-2-{4-[(1R,3aR,4S,6aS)-4-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 157624
• Molecular Formular: C34H46O18
• Molecular Mass: 742.71824
• Monoisotopic Mass: 742.26841463
• SMILES: COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)[C@H]1[C@@H]2CO[C@@H]([C@H]2CO1)c1cc(c(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@H]3[C@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,33+,34+/m1/s1
• InChIKey: FFDULTAFAQRACT-JSGUJALWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{4-[(1R,3aR,4S,6aS)-4-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{4-[(1R,3aR,4S,6aS)-4-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: [(1R,3aR,4S,6aS)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxy-4,1-phenylene) bis-β-D-glucopyranoside; Eleutheroside E

Database IDs

• CAS Number: 39432-56-9
• PubChem SID: 162251761
• PubChem CID: 71312557

CALCULATED PROPERTIES

• Acid pKa: 11.898857
• H Acceptors: 18
• H Donor: 8
• LogD (pH = 5.5): -2.5737193
• LogD (pH = 7.4): -2.5737329
• Log P: -2.5737193
• Molar Refractivity: 172.3154 cm^3
• Polarizability: 69.74827 Å^3
• Polar Surface Area: 254.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C34H46O18