Isoescin IA

Inquiry

For Research Use Only.

Category

Triterpenoids

Cat.No.

NP7056

CAS

219944-39-5

Product Name

Isoescin IA

Structure

Product Details

Description

Source from the herbs of Aesculus hippocastanum L.

Synonyms

Aescin C

IUPAC Name

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

Molecular Weight

1131.28

Molecular Formula

C55H86O24

Canonical SMILES

CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O

InChI

InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

InChIKey

YOSIWGSGLDDTHJ-IVKVKCDBSA-N

Boiling Point

1148.1±65.0 °C at 760 mmHg

Flash Point

314.2±27.8 °C

Purity

> 95%

Density

1.5±0.1 g/cm3

Solubility

In Vitro:
DMSO : 100 mg/mL(88.40 mM;Need ultrasonic)
In Vivo:
1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline
Solubility: ≥ 2.5 mg/mL (2.21 mM); Clear solution
2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CD >> in saline)
Solubility: ≥ 2.5 mg/mL (2.21 mM); Clear solution
3.Add each solvent one by one:10% DMSO >> 90%corn oil
Solubility: ≥ 2.5 mg/mL (2.21 mM); Clear solution

Appearance

Powder

Storage

4°C, protect from light
* In solvent :
-80°C, 6 months
-20°C, 1 month (protect from light)

Form

Powder

Vapor Pressure

0.0±0.6 mmHg at 25°C

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