4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 305755
• Molecular Formular: C42H64O17
• Molecular Mass: 840.94736
• Monoisotopic Mass: 840.41435059
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O3)C)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
• Canonical SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C42H64O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40-,41+,42-/m1/s1
• InChIKey: FHDXJOXIIORNFS-HRQGBTQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]-5H-furan-2-one
• Synonyms: Adynerigenin β-neritrioside

Database IDs

• CAS Number: 88721-09-9

CALCULATED PROPERTIES

• Acid pKa: 7.1812205
• H Acceptors: 16
• H Donor: 7
• LogD (pH = 5.5): 0.49488857
• LogD (pH = 7.4): 0.08059636
• Log P: 0.5038335
• Molar Refractivity: 200.4413 cm^3
• Polarizability: 82.27612 Å^3
• Polar Surface Area: 245.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder