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VSA 2

CAT: 0931-TYD-03362-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03362-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2489675-56-9
Target
Others
Related Pathways
Others
Bioactivity
VSA 2 is a saponin-based vaccine adjuvant and a derivative of Momordica saponin (MS) II. As an immune stimulant, VSA 2 consistently enhances the production of immunoglobulin G2a (IgG2a) when formulated with either ovalbumin or recombinant hemagglutinin B (rHagB) antigens.
Smiles
C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](CO)O3)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@H](C)O2)[C@@H](O)[C@@H](O)[C@@H](C)O1)(=O)[C@]67[C@](C=8[C@@](C)(C[C@H]6O)[C@@]9(C)[C@](CC8)([C@]%10(C)[C@@](CC9)([C@@](C=O)(C)[C@@H](O[C@H]%11[C@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@@H](O[C@H]%13[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O%13)[C@H](O)[C@@H](C(NCCCCCCCCCCC(OCC%14=CC=CC=C%14)=O)=O)O%11)CC%10)[H])[H])(CC(C)(C)CC7)[H]
Molecular Formula
C94H147NO42
Molecular Weight
1963.16
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-[(11-oxo-11-phenylmethoxyundecyl)carbamoyl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CAS Number2489675-56-9
PubChem CID168283631
IUPAC Name[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-[(11-oxo-11-phenylmethoxyundecyl)carbamoyl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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 FormulaC94H147NO42
Molecular Weight1963.2
XLogP-0.7
Topological Polar Surface Area662
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count42
Rotatable Bond Count35
Heavy Atom Count137
Formal Charge0
Complexity3970
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4CC[C@]5([C@H]([C@]4(C)C=O)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)C)C(=O)NCCCCCCCCCCC(=O)OCC1=CC=CC=C1)O)O)O)O
InChI
InChI=1S/C94H147NO42/c1-41-56(103)62(109)67(114)82(124-41)132-74-69(116)76(79(119)95-32-20-15-13-11-10-12-14-19-23-55(102)121-37-44-21-17-16-18-22-44)134-87(78(74)136-83-68(115)63(110)60(107)49(35-96)127-83)129-54-27-28-90(6)51(91(54,7)40-98)26-29-92(8)52(90)25-24-45-46-33-89(4,5)30-31-94(46,53(101)34-93(45,92)9)88(120)137-86-77(64(111)57(104)42(2)125-86)135-84-71(118)75(72(43(3)126-84)130-80-65(112)58(105)47(99)38-122-80)133-85-70(117)73(61(108)50(36-97)128-85)131-81-66(113)59(106)48(100)39-123-81/h16-18,21-22,24,40-43,46-54,56-78,80-87,96-97,99-101,103-118H,10-15,19-20,23,25-39H2,1-9H3,(H,95,119)/t41-,42+,43-,46-,47+,48+,49+,50+,51+,52+,53+,54-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65+,66+,67+,68+,69-,70+,71+,72-,73-,74-,75-,76-,77+,78+,80-,81-,82-,83-,84-,85-,86-,87+,90-,91-,92+,93+,94+/m0/s1
InChIKey
WFMCHDRTLFYUIJ-MSZPQEBTSA-N
Chemical Structure
2D Structure
2D structure of [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-6-[(11-oxo-11-phenylmethoxyundecyl)carbamoyl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CAS: 2489675-56-9
CID: 168283631
Formula: C94H147NO42
MW: 1963.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1963.2
XLogP3-0.7
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count42
Rotatable Bond Count35
Exact Mass1962.9431225
Monoisotopic Mass1961.9397677
Topological Polar Surface Area662 Ų
Heavy Atom Count137
Formal Charge0
Complexity3970
Isotope Atom Count0
Defined Atom Stereocenter Count48
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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