methyl (2S,3E,4S)-3-ethylidene-4-(2-{[(2R,3S,4S,5R,6R)-5-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

• ChemBase ID: 305474
• Molecular Formular: C48H64O27
• Molecular Mass: 1073.00556
• Monoisotopic Mass: 1072.36349679
• SMILES: [C@@H]1(/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(cc1)O)OC(=O)C[C@@H]1C(=CO[C@H](/C/1=C/C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(=O)OC)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)C[C@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-46-39(60)36(57)33(54)28(15-49)70-46)13-31(52)67-19-30-35(56)38(59)41(48(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-47-40(61)37(58)34(55)29(16-50)71-47/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24-,25-,28+,29+,30+,33+,34+,35+,36-,37-,38-,39+,40+,41+,44-,45-,46-,47-,48+/m0/s1
• InChIKey: MFZDFMOKBMJUGB-JUOGKMANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3E,4S)-3-ethylidene-4-(2-{[(2R,3S,4S,5R,6R)-5-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
• IUPAC Traditional name: methyl (4S,5E,6S)-5-ethylidene-4-(2-{[(2R,3S,4S,5R,6R)-5-({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
• Synonyms: Oleonuezhenide

Database IDs

• CAS Number: 112693-21-7

CALCULATED PROPERTIES

• Acid pKa: 10.193017
• H Acceptors: 23
• H Donor: 11
• LogD (pH = 5.5): -2.1321542
• LogD (pH = 7.4): -2.1328404
• Log P: -2.1321454
• Molar Refractivity: 245.2781 cm^3
• Polarizability: 99.15782 Å^3
• Polar Surface Area: 401.57 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder