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Gypsoside

CAT: 0013-GTR19188331-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188331-02Size:5 mg
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Description
Gypsoside is a natural triterpenoid saponin used in biochemical research. It has been studied in vitro for its potential biological activities and serves as a reference standard in phytochemical and pharmacological investigations.
CAS Number
15588-68-8
Product Name Alternative
Gipsoside, Gypsoside, inhibit, Inhibitor
Solubility
DMSO:10 mM
Smiles
O=CC1 (C) C (OC2OC (C (=O) O) C (OC3OC (CO) C (OC4OC (CO) C (O) C (O) C4O) C (O) C3O) C (OC5OCC (O) C (O) C5O) C2O) CCC6 (C) C1CCC7 (C) C6CC=C8C9CC (C) (C) CCC9 (C (=O) OC%10OC (C) C (OC%11OC (C) C (O) C (OC%12OCC (O) C (O) C%12O) C%11O) C (O) C%10OC%13OCC (O) C (O) C%13OC%14OCC (O) C (O) C%14O) CCC87C
Molecular Formula
C80H126O44
Molecular Weight
1791.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gypsoside
CAS Number15588-68-8
PubChem CID102600811
IUPAC Name(2S,3S,4R,5R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(3R,4R,5R,6S)-5-[(3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(3R,4S,5R)-3,5-dihydroxy-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC80H126O44
Molecular Weight1791.8
XLogP-8
Topological Polar Surface Area683
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count44
Rotatable Bond Count23
Heavy Atom Count124
Formal Charge0
Complexity3670
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@H]2[C@@H](OC([C@@H]([C@@H]2O)OC3[C@@H]([C@H]([C@@H](CO3)O)OC4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(CC[C@@H]([C@@]9(C)C=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)OC1[C@@H]([C@H]([C@H](CO1)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)C)C)O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
InChI
InChI=1S/C80H126O44/c1-27-40(88)59(119-66-48(96)42(90)32(85)23-108-66)54(102)71(111-27)116-56-28(2)112-73(61(52(56)100)121-68-53(101)57(34(87)25-110-68)117-65-47(95)41(89)31(84)22-107-65)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-72-55(103)60(120-67-49(97)43(91)33(86)24-109-67)62(63(123-72)64(104)105)122-70-51(99)46(94)58(36(21-82)114-70)118-69-50(98)45(93)44(92)35(20-81)113-69/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28+,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-,59+,60-,61-,62+,63+,65?,66?,67?,68?,69?,70?,71?,72?,73?,76+,77+,78-,79-,80+/m1/s1
InChIKey
VJDBQMHOQSSGGS-OHFYMGMCSA-N
Chemical Structure
2D Structure
2D structure of Gypsoside
CAS: 15588-68-8
CID: 102600811
Formula: C80H126O44
MW: 1791.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1791.8
XLogP3-8
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count44
Rotatable Bond Count23
Exact Mass1790.7621973
Monoisotopic Mass1790.7621973
Topological Polar Surface Area683 Ų
Heavy Atom Count124
Formal Charge0
Complexity3670
Isotope Atom Count0
Defined Atom Stereocenter Count41
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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