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Soyasaponin Ae

CAT: 0931-T81123-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81123-01Size:5 mg
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CAS Number
117230-34-9
Bioactivity
Soyasaponin Ae (Acetyl-soyasaponin A5), a chemical compound, can be isolated from Glycine max MERRILL seeds [1].
Smiles
C[C@]12[C@@]([C@]3(C)[C@@](CC1)([C@](CO)(C)[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)CC3)[H])(CC=C6[C@@]2(C)CC[C@]7(C)[C@]6(CC(C)(C)[C@@H](O)[C@H]7O[C@H]8[C@H](O)[C@@H](O[C@H]9[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)CO9)[C@@H](O)CO8)[H])[H]
Molecular Formula
C58H90O26
Molecular Weight
1203.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Soyasaponin Ae

Soyasaponin Ae has been reported in Glycine max with data available.

CAS Number117230-34-9
PubChem CID101603359
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC58H90O26
Molecular Weight1203.3
XLogP1
Topological Polar Surface Area392
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count26
Rotatable Bond Count17
Heavy Atom Count84
Formal Charge0
Complexity2440
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H](C(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)C)(C)C)O)O
InChI
InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)/t28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,49-,50-,51-,52+,54+,55-,56+,57+,58+/m0/s1
InChIKey
ONYGLIKHHLDSEF-IBLRKXDLSA-N
Chemical Structure
2D Structure
2D structure of Soyasaponin Ae
CAS: 117230-34-9
CID: 101603359
Formula: C58H90O26
MW: 1203.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1203.3
XLogP31
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count26
Rotatable Bond Count17
Exact Mass1202.57203297
Monoisotopic Mass1202.57203297
Topological Polar Surface Area392 Ų
Heavy Atom Count84
Formal Charge0
Complexity2440
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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