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Zingibroside R1

CAT: 0127-BUP04460-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04460-06Size:100 mg
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CAS Number
80930-74-1
Synonyms
Ginsenoside Z-R1
Purity
=98%
Smiles
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Chemical Information

Zingibroside R1

Zingibroside R1 has been reported in Panax japonicus, Meryta lanceolata, and Polyscias fruticosa with data available.

CAS Number80930-74-1
PubChem CID10395524
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC42H66O14
Molecular Weight795.0
XLogP4.5
Topological Polar Surface Area233
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count56
Formal Charge0
Complexity1560
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-32(29(47)28(46)31(55-35)33(49)50)56-34-30(48)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42-/m0/s1
InChIKey
WJQOMUVKRDJBGZ-COUNGWPASA-N
Chemical Structure
2D Structure
2D structure of Zingibroside R1
CAS: 80930-74-1
CID: 10395524
Formula: C42H66O14
MW: 795.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.0
XLogP34.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass794.44525677
Monoisotopic Mass794.44525677
Topological Polar Surface Area233 Ų
Heavy Atom Count56
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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