(3S)-3-(beta-D-Glucopyranosyloxy)-5-({(2E)-3-[4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl}oxy)-3-methyl-5-oxopentanoic acid（CAS番号：117278-74-7）

(3S)-3-(beta-D-Glucopyranosyloxy)-5-({(2E)-3-[4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propen-1-yl}oxy)-3-methyl-5-oxopentanoic acid

基本情報

編集器で閲覧

CAS番号

117278-74-7

分子式

C29H42O18

分子量

678.64 g/mol

化学分類

基礎化学原料有機化学品カルボン酸類

基礎化学原料有機化学品エステル類

基礎化学原料有機化学品エーテル類

基礎化学原料有機化学品複素環化合物

医薬化学品医薬中間体複素環中間体

精密化学品染料および顔料有機染料

精密化学品界面活性剤アニオン性界面活性剤

実験室化学品研究用化学品生化学試薬

基本的な物理特性

物理状態

Powder

SMILES

編集器で閲覧

CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28+,29+/m1/s1

InChIKey

ABKPQICIFGNRAA-FPFGLZQYSA-N

LogP

-3.1210999999999927

トポロジカル極性表面積

280.82 Å²

水素結合ドナー/アクセプター

9 / 18

複雑度

1020

同義語と引用データ

英語

4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE
AKOS040762392
.BETA.-D-GLUCOPYRANOSIDE, 4-(3-(4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPENYL)-2,6-DIMETHOXYPHENYL, (S-(E))-
HY-N9317
MS-31084
5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoicacid
117278-74-7
.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPENYL)-2,6-DIMETHOXYPHENYL
9WKT543Z4X
.BETA.-D-GLUCOPYRANOSIDE, 4-((1E)-3-((3S)-4-CARBOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHYL-1-OXOBUTOXY)-1-PROPEN-1-YL)-2,6-DIMETHOXYPHENYL
Tangshenoside I
CS-0159371
DTXSID101045680
b-D-Glucopyranoside,4-[(1E)-3-[(3S)-4-carboxy-3-(b-D-glucopyranosyloxy)-3-methyl-1-oxobutoxy]-1-propen-1-yl]-2,6-dimethoxyphenyl
5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan
b-D-Glucopyranoside,4-[(1E)-3-[(3S)-4-carboxy-3-(b-D-glucopyranosyloxy)-3-methyl-1-oxobutoxy]-...
b-D-Glucopyranoside,4-[(1E)-3-[(3S)-4-carboxy-3-(b-D-glucopyranosyloxy)-3-methyl-1-oxobutoxy]-1-propen-1-yl]-2,6-dimethoxyphe
tangshenoside I
3-(beta-D-glucopyranosyloxy)-5-({(2E)-3-[4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)-3-methyl-5-oxopentanoic acid
beta-D-Glucopyranoside, 4-(3-(4-carboxy-3-(beta-D-glucopyranosyloxy)-3-methyl-1-oxobutoxy)-1-propenyl)-2,6-dimethoxyphenyl, (S-(E))-
5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
Q15427838