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Jujuboside B 25mg

CAT: 0628-A14512-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A14512-25Size:25 mg
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CAS Number
55466-05-2

Chemical Information

Jujuboside B

Jujuboside B is a triterpenoid.

CAS Number55466-05-2
PubChem CID24721031
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC52H84O21
Molecular Weight1045.2
XLogP0.5
Topological Polar Surface Area315
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count21
Rotatable Bond Count10
Heavy Atom Count73
Formal Charge0
Complexity2010
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
InChI
InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1
InChIKey
OAVAUZCEOWCYCC-QEOGCQCLSA-N
Chemical Structure
2D Structure
2D structure of Jujuboside B
CAS: 55466-05-2
CID: 24721031
Formula: C52H84O21
MW: 1045.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1045.2
XLogP30.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count21
Rotatable Bond Count10
Exact Mass1044.55050968
Monoisotopic Mass1044.55050968
Topological Polar Surface Area315 Ų
Heavy Atom Count73
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A14512-5Jujuboside B 5mg
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