Lugrandoside

CAT: 1407-AB3393Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1407-AB3393Size:10 mg

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CAS Number

117457-37-1

Purity

98% (HPLC)

Molecular Formula

C29H36O16

Molecular Weight

640.586

Chemical Information

Lugrandoside

Lugrandoside has been reported in Digitalis cariensis, Digitalis grandiflora, and other organisms with data available.

CAS Number	117457-37-1
PubChem CID	10054909
IUPAC Name	[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-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)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C29H36O16/c30-11-19-22(36)23(37)25(39)29(43-19)42-12-20-27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)24(38)26(40)28(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

YKBRODKARMTLPL-NTBOYMNJSA-N

Chemical Structure

2D Structure

CAS: 117457-37-1

CID: 10054909

Formula: C29H36O16

MW: 640.6

Interactive 3D Structure

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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
TN7092-01	Lugrandoside

Lugrandoside

Chemical Information

Alternative Products

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