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(2S,3S,4R,5R,6S)-2-[[(2S,3R,4aS,8R,8aR)-8-hydroxy-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]oxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

PubChem CID: 162986257

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Topological Polar Surface Area 179.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 794.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (2S,3S,4R,5R,6S)-2-[[(2S,3R,4aS,8R,8aR)-8-hydroxy-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]oxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C26H44O11
Prediction Swissadme 0.0
Inchi Key SRVFVAOWBRZFDZ-NAAQEMJXSA-N
Fcsp3 0.9230769230769232
Logs -3.012
Rotatable Bond Count 6.0
Logd 1.332
Compound Name (2S,3S,4R,5R,6S)-2-[[(2S,3R,4aS,8R,8aR)-8-hydroxy-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]oxy]-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 532.288
Formal Charge 0.0
Monoisotopic Mass 532.288
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 532.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -2.091087400000002
Inchi InChI=1S/C26H44O11/c1-11(2)13-7-14-12(3)5-6-18(28)26(14,4)8-16(13)36-25-23(33)21(31)20(30)17(37-25)10-35-24-22(32)19(29)15(27)9-34-24/h11,13-25,27-33H,3,5-10H2,1-2,4H3/t13-,14+,15+,16+,17+,18-,19-,20+,21-,22+,23+,24-,25+,26-/m1/s1
Smiles CC(C)[C@H]1C[C@H]2C(=C)CC[C@H]([C@@]2(C[C@@H]1O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H](CO4)O)O)O)O)O)O)C)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients
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