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(5aR,10bR)-1,3,9-trihydroxy-8-methoxy-5a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-10bH-indeno[2,1-b][1]benzofuran-6-one

PubChem CID: 162898565

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Topological Polar Surface Area 255.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1050.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (5aR,10bR)-1,3,9-trihydroxy-8-methoxy-5a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-10bH-indeno[2,1-b][1]benzofuran-6-one
Prediction Hob 0.0
Xlogp -2.1
Molecular Formula C28H32O16
Prediction Swissadme 0.0
Inchi Key DXOKOFWCEQXYQM-DNWFQKTLSA-N
Fcsp3 0.5357142857142857
Logs -1.874
Rotatable Bond Count 6.0
Logd -0.152
Compound Name (5aR,10bR)-1,3,9-trihydroxy-8-methoxy-5a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-10bH-indeno[2,1-b][1]benzofuran-6-one
Prediction Hob Swissadme 0.0
Exact Mass 624.169
Formal Charge 0.0
Monoisotopic Mass 624.169
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 624.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -2.195015781818186
Inchi InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16+,18+,19-,20+,21+,22-,23+,24+,26+,27-,28+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@]34[C@H](C5=CC(=C(C=C5C3=O)OC)O)C6=C(C=C(C=C6O4)O)O)O)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients
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