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Gypsosaponin C

PubChem CID: 16655349

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Compound Synonyms Gypsosaponin C, CHEBI:65994, 23-O-beta-d-glucopyranosyl gypsogenic acid 28-O-beta-d-glucopyranosyl-(1->3)[beta-d-glucopyranosyl-(1->6)]-beta-d-glucopyranoside, 23-O-b-D-Glucopyranosyl gypsogenate 28-O-b-D-glucopyranosyl-(1->3)(b-D-glucopyranosyl-(1->6))-b-D-glucopyranoside, 23-O-b-D-Glucopyranosyl gypsogenate 28-O-b-D-glucopyranosyl-(1->3)[b-D-glucopyranosyl-(1->6)]-b-D-glucopyranoside, 23-O-b-D-Glucopyranosyl gypsogenic acid 28-O-b-D-glucopyranosyl-(1->3)(b-D-glucopyranosyl-(1->6))-b-D-glucopyranoside, 23-O-b-D-Glucopyranosyl gypsogenic acid 28-O-b-D-glucopyranosyl-(1->3)[b-D-glucopyranosyl-(1->6)]-b-D-glucopyranoside, 23-O-beta-D-Glucopyranosyl gypsogenate 28-O-beta-D-glucopyranosyl-(1->3)(beta-D-glucopyranosyl-(1->6))-beta-D-glucopyranoside, 23-O-beta-D-Glucopyranosyl gypsogenate 28-O-beta-D-glucopyranosyl-(1->3)[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside, 23-O-beta-D-Glucopyranosyl gypsogenic acid 28-O-beta-D-glucopyranosyl-(1->3)(beta-D-glucopyranosyl-(1->6))-beta-D-glucopyranoside, Q27134496
Topological Polar Surface Area 411.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2220.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name 8a-O-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
Prediction Hob 0.0
Xlogp -0.6
Molecular Formula C54H86O25
Prediction Swissadme 0.0
Inchi Key MSUUUZDNCJIIQO-XIHRYYFQSA-N
Fcsp3 0.925925925925926
Logs -2.902
Rotatable Bond Count 14.0
Logd 0.633
Compound Name Gypsosaponin C
Prediction Hob Swissadme 0.0
Exact Mass 1134.55
Formal Charge 0.0
Monoisotopic Mass 1134.55
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1135.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.570293400000007
Inchi InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(69)42(77-44-39(67)36(64)32(60)25(19-56)74-44)34(62)27(76-46)21-72-43-38(66)35(63)31(59)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,29(50)9-12-52(28,51)5)47(70)78-45-40(68)37(65)33(61)26(20-57)75-45/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46-,50+,51+,52+,53-,54-/m0/s1
Smiles C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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