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Notoginsenoside R1 25mg

CAT: 0628-A14515-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A14515-25Size:25 mg
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CAS Number
80418-24-2

Chemical Information

Notoginsenoside R1

Notoginsenoside R1 is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-xylopyranosyl-(12)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as an antioxidant, a neuroprotective agent, an apoptosis inducer, a plant metabolite and a phytoestrogen. It is a 3beta-hydroxy-4,4-dimethylsteroid, a beta-D-glucoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a disaccharide derivative and a ginsenoside. It derives from a hydride of a dammarane.

CAS Number80418-24-2
PubChem CID441934
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-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-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC47H80O18
Molecular Weight933.1
XLogP1.1
Topological Polar Surface Area298
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count12
Heavy Atom Count65
Formal Charge0
Complexity1670
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
InChI
InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1
InChIKey
LLPWNQMSUYAGQI-OOSPGMBYSA-N
Chemical Structure
2D Structure
2D structure of Notoginsenoside R1
CAS: 80418-24-2
CID: 441934
Formula: C47H80O18
MW: 933.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight933.1
XLogP31.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count12
Exact Mass932.53446570
Monoisotopic Mass932.53446570
Topological Polar Surface Area298 Ų
Heavy Atom Count65
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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