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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

PubChem CID: 162888903

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Topological Polar Surface Area 194.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1280.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
Prediction Hob 0.0
Xlogp 2.8
Molecular Formula C36H56O11
Prediction Swissadme 0.0
Inchi Key YOPIULPSXNFAEW-IRMKURABSA-N
Fcsp3 0.8333333333333334
Logs -3.289
Rotatable Bond Count 9.0
Logd 0.931
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 664.382
Formal Charge 0.0
Monoisotopic Mass 664.382
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 664.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -5.138264600000002
Inchi InChI=1S/C36H56O11/c1-19(20(2)39)9-12-36(31(45)47-30-28(43)27(42)26(41)23(17-37)46-30)14-13-34(5)21(15-36)7-8-25-32(3)16-22(40)29(44)33(4,18-38)24(32)10-11-35(25,34)6/h7-8,15,19,22-30,37-38,40-44H,9-14,16-18H2,1-6H3/t19-,22+,23+,24-,25+,26+,27-,28+,29-,30-,32-,33-,34+,35+,36-/m0/s1
Smiles C[C@@H](CC[C@@]1(CC[C@@]2(C(=C1)C=C[C@H]3[C@]2(CC[C@H]4[C@@]3(C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients
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