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ginsenoside Mx

PubChem CID: 11331683

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Compound Synonyms Gypenoside XIII, ginsenoside Mx, 80325-22-0, CHEBI:77490, (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, 20-[beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranosyloxy]dammar-24-ene-3beta,12-diol, (3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside, 20-(beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranosyloxy)dammar-24-ene-3beta,12-diol, (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, FDA32522, HY-N6881, AKOS040740805, DA-53799, MS-31334, CS-0100475, G16938, Q27147037
Topological Polar Surface Area 199.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1320.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 19.0
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
Prediction Hob 0.0
Xlogp 3.5
Molecular Formula C41H70O12
Prediction Swissadme 0.0
Inchi Key YNBYFOIDLBTOMW-IPTBNLQOSA-N
Fcsp3 0.951219512195122
Logs -3.738
Rotatable Bond Count 9.0
Logd 3.943
Compound Name ginsenoside Mx
Prediction Hob Swissadme 0.0
Exact Mass 754.487
Formal Charge 0.0
Monoisotopic Mass 754.487
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 755.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Esol -6.150893800000003
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
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
Nring 6.0
Defined Bond Stereocenter Count 0.0