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Mi-Saponin B

CAT: 0931-T124683-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T124683-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54328-43-7
Target
Others
Related Pathways
Others
Bioactivity
Mi-Saponin B is a useful organic compound for research related to life sciences. The catalog number is T124683 and the CAS number is 54328-43-7.
Smiles
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
Molecular Formula
C63H102O31
Molecular Weight
1355.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mi-saponin B
CAS Number54328-43-7
PubChem CID51136518
IUPAC Name[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10S,11R,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC63H102O31
Molecular Weight1355.5
XLogP-4.3
Topological Polar Surface Area492
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count31
Rotatable Bond Count16
Heavy Atom Count94
Formal Charge0
Complexity2680
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CCC9[C@]8(C[C@H](C1[C@@]9(C[C@H]([C@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)O)O)O
InChI
InChI=1S/C63H102O31/c1-24-34(71)37(74)39(76)51(86-24)90-44-31(70)20-83-50(41(44)78)89-43-25(2)87-53(42(79)45(43)91-55-48(80)63(82,22-66)23-85-55)92-46-35(72)30(69)19-84-54(46)94-56(81)62-13-11-57(3,4)15-27(62)26-9-10-33-58(5)16-29(68)49(93-52-40(77)38(75)36(73)32(18-64)88-52)59(6,21-65)47(58)28(67)17-61(33,8)60(26,7)12-14-62/h9,24-25,27-55,64-80,82H,10-23H2,1-8H3/t24-,25+,27+,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+,58-,59+,60-,61-,62+,63-/m1/s1
InChIKey
CSVOJBHLRRLOJX-UZSHRYPHSA-N
Chemical Structure
2D Structure
2D structure of Mi-saponin B
CAS: 54328-43-7
CID: 51136518
Formula: C63H102O31
MW: 1355.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1355.5
XLogP3-4.3
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count31
Rotatable Bond Count16
Exact Mass1354.6405065
Monoisotopic Mass1354.6405065
Topological Polar Surface Area492 Ų
Heavy Atom Count94
Formal Charge0
Complexity2680
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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