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Ginsenoside MC

PubChem CID: 9896928

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Compound Synonyms ginsenoside Mc, ginsenoside C-Mc, CHEBI:77491, (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(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]oxyoxane-3,4,5-triol, 175484-06-7, 20-[alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranosyloxy]dammar-24-ene-3beta,12-diol, (3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside, 20-(alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranosyloxy)dammar-24-ene-3beta,12-diol, (2R,3S,4S,5R,6S)-2-(((2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-((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)oxyoxane-3,4,5-triol, HY-N12516, AKOS040763471, FS-8329, CS-0927893, Q27147042
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;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(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]oxyoxane-3,4,5-triol
Prediction Hob 0.0
Class Prenol lipids
Xlogp 4.1
Superclass Lipids and lipid-like molecules
Subclass Terpene glycosides
Molecular Formula C41H70O12
Prediction Swissadme 0.0
Inchi Key CJFGBCWGOQRURQ-JFJIKBJRSA-N
Fcsp3 0.951219512195122
Logs -3.771
Rotatable Bond Count 10.0
State Solid
Logd 3.902
Compound Name Ginsenoside MC
Kingdom Organic compounds
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
Molecular Framework Aliphatic heteropolycyclic compounds
Esol -6.431393800000003
Inchi InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)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](O6)CO)O)O)O)O)O)C
Nring 6.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Triterpene saponins