[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 304875
• Molecular Formular: C31H40O15
• Molecular Mass: 652.6403
• Monoisotopic Mass: 652.23672058
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)O)OC)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)COC(=O)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1ccc(cc1O)CCO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)21(13-16)41-3)45-30(28(29)39)42-11-10-17-5-8-20(40-2)19(33)12-17/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
• InChIKey: NFTBVWKAIZBSRS-ZXLVUZSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Isomartynoside

Database IDs

• CAS Number: 94410-22-7

CALCULATED PROPERTIES

• Acid pKa: 9.626284
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): 1.1111813
• LogD (pH = 7.4): 1.108655
• Log P: 1.1112134
• Molar Refractivity: 157.3677 cm^3
• Polarizability: 62.69153 Å^3
• Polar Surface Area: 223.29 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder