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Jujuboside A

CAT: 0024-sc-353651Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-353651Size:5 mg
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CAS Number
55466-04-1

Chemical Information

Jujuboside A

Jujuboside A is a triterpenoid.

CAS Number55466-04-1
PubChem CID51346169
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 FormulaC58H94O26
Molecular Weight1207.3
XLogP-1.6
Topological Polar Surface Area394
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Heavy Atom Count84
Formal Charge0
Complexity2330
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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
InChI
InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1
InChIKey
KVKRFLVYJLIZFD-OQVAHBRNSA-N
Chemical Structure
2D Structure
2D structure of Jujuboside A
CAS: 55466-04-1
CID: 51346169
Formula: C58H94O26
MW: 1207.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1207.3
XLogP3-1.6
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Exact Mass1206.60333310
Monoisotopic Mass1206.60333310
Topological Polar Surface Area394 Ų
Heavy Atom Count84
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count34
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3840396-01Jujuboside A
TBZ0521Jujuboside C
HY-N0660-01Jujuboside B
371617Jujuboside A discontinued

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