6-O-Benzoylphlorigidoside B

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For Research Use Only.

Category

Iridoid derivatives

Cat.No.

NP3786

CAS

1246012-24-7

Product Name

6-O-Benzoylphlorigidoside B

Structure

Product Details

Description

6-O-Benzoylphlorigidoside B is a natural iridoid isolated from the herbs of Callicarpa formosana.

Synonyms

Methyl (1S,4aR,5R,7S,7aS)-7-acetoxy-5-(benzoyloxy)-1-(β-D-glucopy ranosyloxy)-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta [c]pyran-4-carboxylate

IUPAC Name

methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Molecular Weight

568.5

Molecular Formula

C26H32O14

Canonical SMILES

CC(=O)OC1(CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C4=CC=CC=C4)C

InChI

InChI=1S/C26H32O14/c1-12(28)40-25(2)9-16(38-21(32)13-7-5-4-6-8-13)26(34)14(22(33)35-3)11-36-24(20(25)26)39-23-19(31)18(30)17(29)15(10-27)37-23/h4-8,11,15-20,23-24,27,29-31,34H,9-10H2,1-3H3/t15-,16-,17-,18+,19-,20-,23+,24+,25+,26-/m1/s1

InChIKey

BESOZWLCVNXHPJ-IXBILFTQSA-N

Boiling Point

730.5±60.0°C (Predicted)

Purity

>95%

Density

1.52±0.1 g/cm3(Predicted)

Appearance

Oil

pKa

10.77±0.70(Predicted)

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