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Akebia saponin E

CAT: 0013-GTR19233172-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19233172-01Size:100 mg
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Description
Akebia saponin E (CAS 39524-14-6) is a natural triterpenoid saponin utilized as a reference standard in phytochemical and pharmacological research. It is applied in studies investigating its anti-inflammatory and cytotoxic activities in various in vitro biological assays.
CAS Number
39524-14-6
Smiles
C (O[C@@H]1O[C@H] (CO[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@@H] (O) [C@H] (O) [C@H]1O) (=O) [C@]34[C@] (C=5[C@@] (C) (CC3) [C@@]6 (C) [C@] (CC5) ([C@]7 (C) [C@@] (CC6) ([C@@] (CO) (C) [C@@H] (O[C@H]8[C@H] (O[C@H]9[C@H] (O) [C@@H] (O) [C@H] (O) CO9) [C@@H] (O) [C@@H] (O) CO8) CC7) [H]) [H]) (CC (C) (C) CC4) [H]
Molecular Formula
C52H84O22
Molecular Weight
1061.2
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Akebia saponin E
CAS Number39524-14-6
PubChem CID15161096
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-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 FormulaC52H84O22
Molecular Weight1061.2
XLogP-0.7
Topological Polar Surface Area354
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count22
Rotatable Bond Count12
Heavy Atom Count74
Formal Charge0
Complexity2030
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
InChI
InChI=1S/C52H84O22/c1-47(2)13-15-52(46(66)74-44-40(65)37(62)35(60)28(71-44)21-69-42-39(64)36(61)34(59)27(18-53)70-42)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(49(4,22-54)29(48)9-12-51(30,50)6)72-45-41(33(58)26(56)20-68-45)73-43-38(63)32(57)25(55)19-67-43/h7,24-45,53-65H,8-22H2,1-6H3/t24-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1
InChIKey
XMMANZCROMOYSA-LYBHAALISA-N
Chemical Structure
2D Structure
2D structure of Akebia saponin E
CAS: 39524-14-6
CID: 15161096
Formula: C52H84O22
MW: 1061.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1061.2
XLogP3-0.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count22
Rotatable Bond Count12
Exact Mass1060.54542430
Monoisotopic Mass1060.54542430
Topological Polar Surface Area354 Ų
Heavy Atom Count74
Formal Charge0
Complexity2030
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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