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10-[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

PubChem CID: 11968317

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Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2250.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name 10-[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C55H86O24
Prediction Swissadme 0.0
Inchi Key UQBKHFGUBMNISG-ZJEWWKCWSA-N
Fcsp3 0.9090909090909092
Logs -3.478
Rotatable Bond Count 14.0
Logd 0.893
Compound Name 10-[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1130.55
Formal Charge 0.0
Monoisotopic Mass 1130.55
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1131.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.633767799999999
Inchi InChI=1S/C55H86O24/c1-22-34(58)37(61)41(65)48(73-22)78-44-28(19-56)75-46(43(67)39(44)63)71-21-30-35(59)38(62)42(66)49(76-30)79-45(68)26-18-52(5,50(69)70)17-25-24(26)11-15-54(7)27(25)9-10-32-53(6)14-13-33(51(3,4)31(53)12-16-55(32,54)8)77-47-40(64)36(60)29(20-72-47)74-23(2)57/h9,22,24-26,28-44,46-49,56,58-67H,10-21H2,1-8H3,(H,69,70)/t22-,24?,25?,26?,28+,29-,30+,31?,32?,33?,34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,46+,47-,48-,49-,52?,53?,54?,55?/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4CC(CC5C4CCC6(C5=CCC7C6(CCC8C7(CCC(C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)OC(=O)C)O)O)C)C)C)(C)C(=O)O)O)O)O)CO)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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