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Notoginsenoside A

CAT: 0013-GTR19242974Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242974Size:5 mg
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Description
Notoginsenoside A is a natural product for life science research. It is utilized in both in vitro and in vivo studies, with published research exploring its potential biological activities in areas such as cardiovascular and neurological research.
CAS Number
193895-21-5
Smiles
C[C@]12[C@@] ([C@]3 (C) [C@@] (CC1) (C (C) (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] (CO) O4) CC3) [H]) (C[C@@H] (O) [C@]6 ([C@@]2 (C) CC[C@@]6 ([C@@] (O[C@@H]7O[C@H] (CO[C@@H]8O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]8O) [C@@H] (O) [C@H] (O) [C@H]7O) (CC=CC (C) (C) O) C) [H]) [H]) [H]
Molecular Formula
C54H92O24
Molecular Weight
1125.29
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Notoginsenoside A

Notoginsenoside A is a triterpenoid saponin.

CAS Number193895-21-5
PubChem CID6451129
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC54H92O24
Molecular Weight1125.3
XLogP-1.4
Topological Polar Surface Area398
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Heavy Atom Count78
Formal Charge0
Complexity2040
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+/t23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
InChIKey
NPZAABKZLIBPQV-FDUYOZAUSA-N
Chemical Structure
2D Structure
2D structure of Notoginsenoside A
CAS: 193895-21-5
CID: 6451129
Formula: C54H92O24
MW: 1125.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1125.3
XLogP3-1.4
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Exact Mass1124.59785380
Monoisotopic Mass1124.59785380
Topological Polar Surface Area398 Ų
Heavy Atom Count78
Formal Charge0
Complexity2040
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MDA74177-01Notoginsenoside R4
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