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3-[(3S,10R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PubChem CID: 17750998

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Topological Polar Surface Area 135.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 1000.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name 3-[(3S,10R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C30H46O9
Prediction Swissadme 0.0
Inchi Key WPKQVDYSPWCVGM-MNQNIPRDSA-N
Fcsp3 0.9
Logs -3.533
Rotatable Bond Count 5.0
Logd 1.914
Compound Name 3-[(3S,10R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 550.314
Formal Charge 0.0
Monoisotopic Mass 550.314
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 550.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -3.2770718000000025
Inchi InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20?,21?,22?,23+,25+,26+,27?,28+,29?,30?/m1/s1
Smiles C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Vernalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients
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