Pedicularioside A
[CAS# 135010-61-6]

Identification

• Name: Pedicularioside A
• Synonyms: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Tetrahydrofuran-2-Yl]Oxy-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate; (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid [(2R,3R,4R,5R,6R)-4-[[(2S,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)-2-Tetrahydrofuranyl]Oxy]-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxymethyl]-3-Tetrahydropyranyl] Ester; (E)-3-(3,4-Dihydroxyphenyl)Acrylic Acid [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-Dihydroxy-4-Methylol-Tetrahydrofuran-2-Yl]Oxy-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-3-Yl] Ester
• Molecular Formula: C₃₄H₄₄O₁₉
• Molecular Weight: 756.71
• CAS Registry Number: 135010-61-6
• SMILES: [C@@H]2([C@@H]([C@@H](CO[C@H]1[C@@H]([C@H](O)[C@H]([C@@H](O1)C)O)O)O[C@H]([C@@H]2O)OCCC3=CC=C(O)C(=C3)O)OC(/C=C/C4=CC=C(O)C(=C4)O)=O)O[C@H]5[C@@H]([C@@](O)(CO)CO5)O
• InChI: 1S/C34H44O19/c1-15-24(41)25(42)26(43)31(50-15)48-12-22-28(52-23(40)7-4-16-2-5-18(36)20(38)10-16)29(53-33-30(45)34(46,13-35)14-49-33)27(44)32(51-22)47-9-8-17-3-6-19(37)21(39)11-17/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+/m0/s1
• InChIKey: DBGPKDZQZSWQHV-ZOOOYETHSA-N

Properties

• Density: 1.654g/cm³ (Cal.)
• Boiling point: 1040.291°C at 760 mmHg (Cal.)
• Flash point: 323.927°C (Cal.)