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MS 2

CAT: 0013-GTR19268519-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268519-01Size:50 mg
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Description
MS 2 (Momordica saponin II) is an adjuvant found in the seeds of the perennial plant, bitter gourd (Momordica cochinchinensis Spreng) .
CAS Number
96552-96-4
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 (O) =O) O%11) CC%10) [H]) [H]) (CC (C) (C) CC7) [H]
Molecular Formula
C76H120O41
Molecular Weight
1689.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(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]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(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]oxyoxane-2-carboxylic acid
CAS Number96552-96-4
PubChem CID178203611
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(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]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(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]oxyoxane-2-carboxylic acid
Molecular FormulaC76H120O41
Molecular Weight1689.7
XLogP-5.6
Topological Polar Surface Area644
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count41
Rotatable Bond Count21
Heavy Atom Count117
Formal Charge0
Complexity3460
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)O)O)O)O)O
InChI
InChI=1S/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100)/t25-,26+,27-,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-,59+,60+,62-,63-,64-,65-,66-,67-,68-,69+,72-,73-,74+,75+,76+/m0/s1
InChIKey
MBOSQJXNWZRRFQ-CCSYWCGSSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(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]oxycarbonyl-4-formyl-8-hydroxy-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-hydroxy-5-[(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]oxyoxane-2-carboxylic acid
CAS: 96552-96-4
CID: 178203611
Formula: C76H120O41
MW: 1689.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1689.7
XLogP3-5.6
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count41
Rotatable Bond Count21
Exact Mass1688.7305032
Monoisotopic Mass1688.7305032
Topological Polar Surface Area644 Ų
Heavy Atom Count117
Formal Charge0
Complexity3460
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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