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Plantainoside E

CAT: 0013-GTR19277932-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277932-01Size:1 mg
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Description
Plantainoside E is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
136083-88-0
Smiles
COC1=CC=C (CCO[C@@H]2O[C@H] (COC (=O) \C=C\C3=CC (OC) =C (O) C=C3) [C@@H] (O) [C@H] (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) [C@H]2O) C=C1O
Molecular Formula
C31H40O16
Molecular Weight
668.65
Notes
For research use only.

Chemical Information

Scroside B

phenylethanoid glycoside isolated from Picrorhiza scriphulariiflora;

CAS Number136083-88-0
PubChem CID9831187
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC31H40O16
Molecular Weight668.6
XLogP-0.4
Topological Polar Surface Area244
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Heavy Atom Count47
Formal Charge0
Complexity985
SMILES
COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)34)9-10-43-30-28(40)29(47-31-27(39)26(38)24(36)21(13-32)45-31)25(37)22(46-30)14-44-23(35)8-5-15-3-6-17(33)20(12-15)42-2/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26+,27-,28-,29+,30-,31+/m1/s1
InChIKey
MTKGYCQUEWGDQW-CRVIUCGDSA-N
Chemical Structure
2D Structure
2D structure of Scroside B
CAS: 136083-88-0
CID: 9831187
Formula: C31H40O16
MW: 668.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight668.6
XLogP3-0.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Exact Mass668.23163518
Monoisotopic Mass668.23163518
Topological Polar Surface Area244 Ų
Heavy Atom Count47
Formal Charge0
Complexity985
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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