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Gypenoside xiii

CAT: 0926-FDA32522-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FDA32522-01Size:25 mg
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CAS Number
80325-22-0
Smiles
[#6]\[#6] (-[#6]) =[#6]\[#6]-[#6][C@] ([#6]) ([#8]-[#6@@H]-1-[#8]-[#6@H] (-[#6]-[#8]-[#6@@H]-2-[#8]-[#6]-[#6@@H] (-[#8]) -[#6@H] (-[#8]) -[#6@H]-2-[#8]) -[#6@@H] (-[#8]) -[#6@H] (-[#8]) -[#6@H]-1-[#8]) [#6@H]-1-[#6]-[#6][C@]2 ([#6]) [#6@@H]-1-[#6@H] (-[#8]) -[#6]-[#6@@H]1[C@@]3 ([#6]) [#6]-[#6]-[#6@H] (-[#8]) C ([#6]) ([#6]) [#6@@H]3-[#6]-[#6][C@@]21[#6]
Molecular Formula
C41H70O12
Molecular Weight
754.99 g/mol
Controlled
No

Chemical Information

ginsenoside Mx

Ginsenoside Mx is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has a role as an antineoplastic agent and a plant metabolite. It is a 3beta-hydroxy-4,4-dimethylsteroid, a beta-D-glucoside, a tetracyclic triterpenoid, a disaccharide derivative and a ginsenoside. It is functionally related to a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.

CAS Number80325-22-0
PubChem CID11331683
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-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-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Molecular FormulaC41H70O12
Molecular Weight755.0
XLogP3.5
Topological Polar Surface Area199
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count53
Formal Charge0
Complexity1320
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)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C
InChI
InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1
InChIKey
YNBYFOIDLBTOMW-IPTBNLQOSA-N
Chemical Structure
2D Structure
2D structure of ginsenoside Mx
CAS: 80325-22-0
CID: 11331683
Formula: C41H70O12
MW: 755.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight755.0
XLogP33.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass754.48672766
Monoisotopic Mass754.48672766
Topological Polar Surface Area199 Ų
Heavy Atom Count53
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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