2-{[2-({[2-({[5-({[2-({[5-({[2-({[2-({[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

• ChemBase ID: 189571
• Molecular Formular: C58H100O50
• Molecular Mass: 1597.3846
• Monoisotopic Mass: 1596.5282342
• SMILES: C1(C(C(C(O1)CO)O)O)(OC1C(C(C(C(O1)CO)O)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)COC1(C(C(CO1)O)O)COC1(C(C(C(O1)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1C(C(C(O1)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O)CO)O)O)CO.O
• Canonical SMILES: OCC1(OCC2(OCC3(OC4OC(CO)C(C(C4O)O)O)OC(C(C3O)O)CO)OC(C(C2O)O)CO)OC(C(C1O)O)COC1(OCC(C1O)O)COC1(CO)OC(C(C1O)O)COC1(COC2(COC3OC(C(C3O)O)COC3(CO)OC(C(C3O)O)CO)OC(C(C2O)O)CO)OC(C(C1O)O)CO.O
• InChI: InChI=1S/C58H98O49.H2O/c59-1-20-29(69)38(78)40(80)50(98-20)107-58(48(88)35(75)25(6-64)104-58)18-97-57(47(87)34(74)24(5-63)103-57)17-95-53(13-67)44(84)36(76)27(105-53)9-92-54(41(81)19(68)7-90-54)15-94-52(12-66)43(83)37(77)28(106-52)10-93-56(46(86)33(73)23(4-62)102-56)16-96-55(45(85)32(72)22(3-61)101-55)14-89-49-39(79)30(70)26(99-49)8-91-51(11-65)42(82)31(71)21(2-60)100-51;/h19-50,59-88H,1-18H2;1H2
• InChIKey: NECGLMNDJDTDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-({[2-({[5-({[2-({[5-({[2-({[2-({[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• IUPAC Traditional name: 2-{[2-({[2-({[5-({[2-({[5-({[2-({[2-({[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

Database IDs

• PubChem SID: 164245481
• PubChem CID: 44658487

CALCULATED PROPERTIES

• Acid pKa: 11.270368
• H Acceptors: 49
• H Donor: 30
• LogD (pH = 5.5): -16.213072
• LogD (pH = 7.4): -16.213129
• Log P: -16.213072
• Molar Refractivity: 319.2173 cm^3
• Polarizability: 134.45467 Å^3
• Polar Surface Area: 782.27 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds