methyl (2S,3R,4S)-3-ethenyl-4-{[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxyoxan-2-yl]methyl}-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: 305712
• Molecular Formular: C33H46O14
• Molecular Mass: 666.70994
• Monoisotopic Mass: 666.28875615
• SMILES: [C@@H]1([C@H]([C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C=C)C[C@H]1CC(C[C@@H](O1)CC(=O)CCc1ccc(cc1)O)(OC)OC
• Canonical SMILES: C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1O[C@@H](CC(=O)CCc2ccc(cc2)O)CC(C1)(OC)OC)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C33H46O14/c1-5-23-24(25(30(40)41-2)17-44-31(23)47-32-29(39)28(38)27(37)26(16-34)46-32)13-22-15-33(42-3,43-4)14-21(45-22)12-20(36)11-8-18-6-9-19(35)10-7-18/h5-7,9-10,17,21-24,26-29,31-32,34-35,37-39H,1,8,11-16H2,2-4H3/t21-,22-,23+,24-,26+,27+,28-,29+,31-,32-/m0/s1
• InChIKey: XFPYZGYIBWUCDZ-ZKEMUXHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R,4S)-3-ethenyl-4-{[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxyoxan-2-yl]methyl}-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,5R,6S)-5-ethenyl-4-{[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4,4-dimethoxyoxan-2-yl]methyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate
• Synonyms: Hydrangenoside A dimethyl ketal; Hydrangenoside A dimethyl acetal

Database IDs

• CAS Number: 952485-00-6

CALCULATED PROPERTIES

• Acid pKa: 9.504439
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): 1.9701262
• LogD (pH = 7.4): 1.9667873
• Log P: 1.970169
• Molar Refractivity: 163.3066 cm^3
• Polarizability: 65.67925 Å^3
• Polar Surface Area: 199.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder