Isolugrandoside

CAT: 0013-GTR19164962-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19164962-01Size:1 mg

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Description

Isolugrandoside is a natural compound isolated from the aerial parts of Digitalis davisiana Heywood. This cardenolide glycoside is of research interest for its potential biological activities and is used in phytochemical and pharmacological studies, including in vitro assays investigating its effects.

CAS Number

221660-27-1

Product Name Alternative

Isolugrandoside

Purity

98.96% (May vary between batches)

Solubility

DMSO:50 mg/mL (78.05 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (1.56 mM)

Smiles

C (O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) [C@@H]2[C@@H] (O) [C@H] (OC (/C=C/C3=CC (O) =C (O) C=C3) =O) [C@@H] (O) [C@H] (OCCC4=CC (O) =C (O) C=C4) O2

Molecular Formula

C29H36O16

Molecular Weight

640.59

Storage Conditions

Keep away from moisture, keep away from direct sunlight | Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.

Notes

For research use only.

Chemical Information

Isolugrandoside

Isolugrandoside has been reported in Fraxinus ornus with data available.

CAS Number	221660-27-1
PubChem CID	5318592
IUPAC Name	[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Formula	C29H36O16
Molecular Weight	640.6
XLogP	-1
Topological Polar Surface Area	266
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	12
Heavy Atom Count	45
Formal Charge	0
Complexity	953

SMILES

C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)28(43-19)42-12-20-23(37)27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)26(40)29(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29-/m1/s1

InChIKey

JOIWQICOBJLMOP-HPIISDRLSA-N

Chemical Structure

2D Structure

CAS: 221660-27-1

CID: 5318592

Formula: C29H36O16

MW: 640.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	640.6
XLogP3	-1
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	12
Exact Mass	640.20033506
Monoisotopic Mass	640.20033506
Topological Polar Surface Area	266 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	953
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TN7091-01	Isolugrandoside

Isolugrandoside

Chemical Information

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