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Tenuifoliose S

CAT: 0013-GTR19232106Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232106Size:5 mg
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Description
Tenuifoliose S
CAS Number
1456888-64-4
Purity
95.0% (HPLC)
Notes
For research use only.

Chemical Information

Tenuifoliose S
CAS Number1456888-64-4
PubChem CID171935453
IUPAC Name[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Molecular FormulaC55H68O31
Molecular Weight1225.1
XLogP-2.9
Topological Polar Surface Area486
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count31
Rotatable Bond Count25
Heavy Atom Count86
Formal Charge0
Complexity2190
SMILES
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO)O
InChI
InChI=1S/C55H68O31/c56-18-29-36(65)40(69)42(71)51(76-29)81-46-38(67)31(20-58)78-53(44(46)73)82-47-45(80-35(64)17-11-25-8-14-28(62)15-9-25)33(22-60)79-54(48(47)83-52-43(72)41(70)37(66)30(19-57)77-52)86-55(23-75-34(63)16-10-24-6-12-27(61)13-7-24)49(39(68)32(21-59)85-55)84-50(74)26-4-2-1-3-5-26/h1-17,29-33,36-49,51-54,56-62,65-73H,18-23H2/b16-10+,17-11+/t29-,30-,31-,32-,33-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,51+,52+,53+,54-,55+/m1/s1
InChIKey
OVAGPLKUVQVMBF-HZHMKKDRSA-N
Chemical Structure
2D Structure
2D structure of Tenuifoliose S
CAS: 1456888-64-4
CID: 171935453
Formula: C55H68O31
MW: 1225.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1225.1
XLogP3-2.9
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count31
Rotatable Bond Count25
Exact Mass1224.37445537
Monoisotopic Mass1224.37445537
Topological Polar Surface Area486 Ų
Heavy Atom Count86
Formal Charge0
Complexity2190
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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