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Purpureaside C 1mg

CAT: 0628-A17106-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A17106-1Size:1 mg
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CAS Number
108648-07-3

Chemical Information

Purpureaside C

Purpureaside C is an oligosaccharide.

CAS Number108648-07-3
PubChem CID11953944
IUPAC Name[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC35H46O20
Molecular Weight786.7
XLogP-2.1
Topological Polar Surface Area324
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Heavy Atom Count55
Formal Charge0
Complexity1230
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChIKey
FSBUXLDOLNLABB-HSCIEKESSA-N
Chemical Structure
2D Structure
2D structure of Purpureaside C
CAS: 108648-07-3
CID: 11953944
Formula: C35H46O20
MW: 786.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight786.7
XLogP3-2.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Exact Mass786.25824385
Monoisotopic Mass786.25824385
Topological Polar Surface Area324 Ų
Heavy Atom Count55
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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