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[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate

PubChem CID: 162981169

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Topological Polar Surface Area 172.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 978.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C27H38O11
Prediction Swissadme 0.0
Inchi Key OEZZDIKUWYTZHP-WJDHRHFLSA-N
Fcsp3 0.7037037037037037
Logs -1.853
Rotatable Bond Count 8.0
Logd 0.855
Compound Name [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
Prediction Hob Swissadme 0.0
Exact Mass 538.241
Formal Charge 0.0
Monoisotopic Mass 538.241
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 538.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -2.9032580000000014
Inchi InChI=1S/C27H38O11/c1-6-10(2)20(29)26(34)35-16-7-11(3)14-8-15(12(4)18(14)24-19(16)13(5)25(33)38-24)36-27-23(32)22(31)21(30)17(9-28)37-27/h10,14-24,27-32H,3-9H2,1-2H3/t10-,14-,15-,16+,17+,18-,19+,20+,21+,22-,23+,24+,27+/m0/s1
Smiles CC[C@H](C)[C@H](C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Leonurus Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients
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