{(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate（CAS番号：38642-49-8）

{(1R,2S,3R,5R,6R,8S)-3-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0~2,5~.0~3,8~]dec-2-yl}methyl benzoate

基本情報

編集器で閲覧

CAS番号

38642-49-8

分子式

C30H32O12

分子量

584.57 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

White to Pale Yellow

融点

>90°C (dec.)

沸点

742.9±60.0 °C(Predicted)

密度

1.56±0.1 g/cm3(Predicted)

引火点

243.1±26.4 °C

溶解度

DMSO (Slightly), Methanol (Slightly)

屈折率

1.682

SMILES

編集器で閲覧

C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)c5ccccc5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)c7ccccc7)O)O)O)O

InChI

InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

InChIKey

LATYEZNGPQKAIK-HRCYFWENSA-N

LogP

0.5071999999999992

pKa

11.52±0.70(Predicted)

トポロジカル極性表面積

170.44 Å²

水素結合ドナー/アクセプター

4 / 12

複雑度

1070

安全情報

安全情報を表示

保管条件

2-8℃

同義語と引用データ

英語

Benzoylpaeoniflorin
Benzoylpaeoniflorin, >99%
Benzoylpaeoniflorin 38642-49-8
Paeoniflorin Benzoyl Impurity
β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate
b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl,6-benzoate
((2S,2aR,2a1S,3aR,4R,5aR)-2a-(((2S,3R,4S,5S,6R)-6-((benzoyloxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-2-methylhexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate
benzoylpaeoniflorin
beta-D-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 6-benzoate, (1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))-
{(3S,5R,6S)-1-({[(4,5-dihydroxycyclohex-2-en-1-yl)carbonyl]oxy}methyl)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-2-oxabicyclo[2.2.1]hept-3-yl}methyl benzoate
[(1aR,2S,3aR,5R,5aR,5bS)-1a-[(6-O-benzoyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate
Enzoylaconitine
[ "" ]
[(2R,3S,4S,5R,6S)-6-[[(1R,5R,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3
N2436
CID 122173252
CB0171
[(2R,3S,5R,6S)-6-[[(1S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3
2,5-Methano-1 H -3,4-dioxacyclobuta[ cd ]pentalene, β-D-glucopyranoside deriv