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Gypenoside XVII

CAT: 1407-AB0217Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB0217Size:20 mg
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CAS Number
80321-69-3
Purity
98% (HPLC)
Molecular Formula
C48H82O18
Molecular Weight
947.166

Chemical Information

Gypenoside Xvii

Gypenoside XVII is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(16)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a beta-D-glucoside, a tetracyclic triterpenoid, a 12beta-hydroxy steroid, a disaccharide derivative and a ginsenoside. It derives from a hydride of a dammarane.

CAS Number80321-69-3
PubChem CID44584555
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Molecular FormulaC48H82O18
Molecular Weight947.2
XLogP1.9
Topological Polar Surface Area298
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Heavy Atom Count66
Formal Charge0
Complexity1680
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)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
InChI
InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1
InChIKey
ZRBFCAALKKNCJG-SJYBZOGZSA-N
Chemical Structure
2D Structure
2D structure of Gypenoside Xvii
CAS: 80321-69-3
CID: 44584555
Formula: C48H82O18
MW: 947.2
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight947.2
XLogP31.9
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Exact Mass946.55011576
Monoisotopic Mass946.55011576
Topological Polar Surface Area298 Ų
Heavy Atom Count66
Formal Charge0
Complexity1680
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