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Scropolioside B

CAT: 0931-T126316-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T126316-02Size:5 mg
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CAS Number
116084-90-3
Target
Others
Related Pathways
Others
Bioactivity
Scropolioside B is a useful organic compound for research related to life sciences. The catalog number is T126316 and the CAS number is 116084-90-3.
Smiles
[H][C@@]12C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])[C@@]1(CO)O[C@H]1[C@H]2O[C@@H]1O[C@@H](C)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H](OC(=O)\C=C\c2ccccc2)[C@H]1OC(C)=O
Molecular Formula
C41H46O17
Molecular Weight
810.802
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Scropolioside B

Scropolioside B has been reported in Scrophularia scorodonia, Scrophularia syriaca, and other organisms with data available.

CAS Number116084-90-3
PubChem CID45360375
IUPAC Name[(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] (E)-3-phenylprop-2-enoate
Molecular FormulaC41H46O17
Molecular Weight810.8
XLogP1.6
Topological Polar Surface Area239
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Heavy Atom Count58
Formal Charge0
Complexity1520
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)/C=C/C7=CC=CC=C7
InChI
InChI=1S/C41H46O17/c1-21-33(54-27(45)15-13-23-9-5-3-6-10-23)35(55-28(46)16-14-24-11-7-4-8-12-24)36(52-22(2)44)40(51-21)56-34-25-17-18-50-38(29(25)41(20-43)37(34)58-41)57-39-32(49)31(48)30(47)26(19-42)53-39/h3-18,21,25-26,29-40,42-43,47-49H,19-20H2,1-2H3/b15-13+,16-14+/t21-,25+,26+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+/m0/s1
InChIKey
PCHWYSGBVKSPAM-VNWDAGECSA-N
Chemical Structure
2D Structure
2D structure of Scropolioside B
CAS: 116084-90-3
CID: 45360375
Formula: C41H46O17
MW: 810.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight810.8
XLogP31.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Exact Mass810.27349999
Monoisotopic Mass810.27349999
Topological Polar Surface Area239 Ų
Heavy Atom Count58
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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