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Gypenoside XLIX

CAT: 0013-GTR19160156-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19160156-01Size:1 g
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Description
Extracted from whole herb of Gynostemsma pentaphyllum (Thunb.) Mak.; Store the product in sealed, cool and dry condition.
CAS Number
94987-08-3
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 125 mg/mL (119.36 mM)
Smiles
C[C@H]1[C@@H] ([C@H] ([C@H] ([C@@H] (O1) O[C@@H]1[C@H] ([C@H] (CO[C@H]1O[C@H]1CC[C@@]2 ([C@H]3CC[C@@H]4[C@H] (CC[C@]4 ([C@@]3 (CC[C@H]2C1 (C) C) C) C) [C@@] (CCC=C (C) C) (CO[C@H]1[C@@H] ([C@H] ([C@@H] ([C@H] (O1) CO) O) O) O) O) C=O) O) O[C@H]1[C@@H] ([C@H] ([C@@H] (CO1) O) O) O) O) O) O
Molecular Formula
C52H86O21
Molecular Weight
1047.23
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

gypenoside XLIX

Gypenoside XLIX has been reported in Gynostemma pentaphyllum with data available.

CAS Number94987-08-3
PubChem CID16007240
IUPAC Name(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular FormulaC52H86O21
Molecular Weight1047.2
XLogP0.4
Topological Polar Surface Area334
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count15
Heavy Atom Count73
Formal Charge0
Complexity1910
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](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChI
InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1
InChIKey
AFEVCSJFNQWWDF-AZFNEDKCSA-N
Chemical Structure
2D Structure
2D structure of gypenoside XLIX
CAS: 94987-08-3
CID: 16007240
Formula: C52H86O21
MW: 1047.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1047.2
XLogP30.4
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count15
Exact Mass1046.56615975
Monoisotopic Mass1046.56615975
Topological Polar Surface Area334 Ų
Heavy Atom Count73
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
300392Gypenoside XLIX
HY-N1990RGypenoside XLIX (Standard)
371527Gypenoside XLIX discontinued
583075Polygalasaponin XLIX
BUP16402-01Gypenoside A

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