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Giganteoside J'

CAT: 0013-GTR19266250-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266250-01Size:50 mg
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Description
Giganteoside J is a triterpenoid saponin compound found in the roots and flowers of C. kotschyi.
CAS Number
152541-11-2
Smiles
C (O[C@@H]1O[C@H] (CO[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@@H] (O) [C@H] (O) [C@H]1O) (=O) [C@]34[C@] (C=5[C@@] (C) (CC3) [C@@]6 (C) [C@] (CC5) ([C@]7 (C) [C@@] (CC6) ([C@@] (CO) (C) [C@@H] (O[C@H]8[C@H] (O[C@H]9[C@H] (O) [C@H] (O[C@H]%10[C@H] (O) [C@@H] (O[C@H]%11[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O%11) [C@H] (O) [C@@H] (CO) O%10) [C@@H] (O) [C@H] (C) O9) [C@@H] (O) [C@@H] (O) CO8) CC7) [H]) [H]) (CC (C) (C) CC4) [H]
Molecular Formula
C65H106O31
Molecular Weight
1383.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Giganteoside J'
CAS Number152541-11-2
PubChem CID162832016
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC65H106O31
Molecular Weight1383.5
XLogP-3
Topological Polar Surface Area492
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count31
Rotatable Bond Count17
Heavy Atom Count96
Formal Charge0
Complexity2700
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@H](CO[C@H]4O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6CC=C8[C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)O)O
InChI
InChI=1S/C65H106O31/c1-25-36(70)42(76)46(80)54(87-25)94-51-41(75)31(21-67)90-57(49(51)83)93-50-37(71)26(2)88-56(48(50)82)95-52-38(72)29(69)22-85-58(52)92-35-12-13-61(5)33(62(35,6)24-68)11-14-64(8)34(61)10-9-27-28-19-60(3,4)15-17-65(28,18-16-63(27,64)7)59(84)96-55-47(81)44(78)40(74)32(91-55)23-86-53-45(79)43(77)39(73)30(20-66)89-53/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,26-,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+,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65-/m0/s1
InChIKey
VNPXGJDKVSKVTJ-SZOUPNSDSA-N
Chemical Structure
2D Structure
2D structure of Giganteoside J'
CAS: 152541-11-2
CID: 162832016
Formula: C65H106O31
MW: 1383.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1383.5
XLogP3-3
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count31
Rotatable Bond Count17
Exact Mass1382.6718066
Monoisotopic Mass1382.6718066
Topological Polar Surface Area492 Ų
Heavy Atom Count96
Formal Charge0
Complexity2700
Isotope Atom Count0
Defined Atom Stereocenter Count38
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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