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Saponarioside G

CAT: 0013-GTR19228868-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228868-01Size:1 mg
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Description
Saponarioside G (CAS 223376-72-5) is a research chemical used in life science studies. It serves as a biochemical tool for in vitro investigations, particularly in the exploration of natural product chemistry and related biological pathways.
CAS Number
223376-72-5
Smiles
[H][C@@]12CC (C) (C) CC[C@@]1 ([C@H] (O) C[C@]1 (C) C2=CCC2[C@@]3 (C) CC[C@H] (O[C@@H]4OC[C@@H] (O) [C@H] (O) [C@H]4O) [C@] (C) (C3CC[C@@]12C) C (O) =O) C (=O) 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]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@H]1O
Molecular Formula
C53H84O25
Molecular Weight
1121.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Saponarioside G

saponarioside G has been reported in Saponaria officinalis with data available.

CAS Number223376-72-5
PubChem CID56776204
IUPAC Name(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Molecular FormulaC53H84O25
Molecular Weight1121.2
XLogP-1.5
Topological Polar Surface Area411
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count25
Rotatable Bond Count13
Heavy Atom Count78
Formal Charge0
Complexity2200
SMILES
C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
InChI
InChI=1S/C53H84O25/c1-48(2)13-14-53(47(70)78-45-40(67)41(77-44-39(66)36(63)33(60)25(18-55)74-44)34(61)26(75-45)20-72-42-38(65)35(62)32(59)24(17-54)73-42)22(15-48)21-7-8-27-49(3)11-10-30(76-43-37(64)31(58)23(56)19-71-43)52(6,46(68)69)28(49)9-12-50(27,4)51(21,5)16-29(53)57/h7,22-45,54-67H,8-20H2,1-6H3,(H,68,69)/t22-,23+,24+,25+,26+,27?,28?,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45-,49+,50+,51+,52-,53+/m0/s1
InChIKey
GAEHQHKGPCGEPQ-MNCNJHOVSA-N
Chemical Structure
2D Structure
2D structure of Saponarioside G
CAS: 223376-72-5
CID: 56776204
Formula: C53H84O25
MW: 1121.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1121.2
XLogP3-1.5
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count25
Rotatable Bond Count13
Exact Mass1120.53016816
Monoisotopic Mass1120.53016816
Topological Polar Surface Area411 Ų
Heavy Atom Count78
Formal Charge0
Complexity2200
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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