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[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

PubChem CID: 162988654

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Topological Polar Surface Area 363.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 78.0
Isotope Atom Count 0.0
Molecular Complexity 2100.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
Prediction Hob 0.0
Xlogp -0.1
Molecular Formula C55H92O23
Prediction Swissadme 0.0
Inchi Key MAAMQCRKQCCEPR-HUCWWLOSSA-N
Fcsp3 0.9818181818181818
Logs -3.136
Rotatable Bond Count 16.0
Logd 2.373
Compound Name [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1120.6
Formal Charge 0.0
Monoisotopic Mass 1120.6
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1121.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Esol -5.6605716
Inchi InChI=1S/C55H92O23/c1-22(11-12-32(77-49-44(69)40(65)37(62)29(19-56)75-49)51(7,8)78-46-41(66)36(61)26(58)20-70-46)33-28(73-25(4)57)18-53(10)30-17-27(74-47-42(67)38(63)34(59)23(2)71-47)45-50(5,6)31(76-48-43(68)39(64)35(60)24(3)72-48)13-14-55(45)21-54(30,55)16-15-52(33,53)9/h22-24,26-49,56,58-69H,11-21H2,1-10H3/t22-,23+,24+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)OC(=O)C)[C@H](C)CC[C@H](C(C)(C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Cicer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eupatorium Petiolare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients
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