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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aS,9R,10R,11R,12aR)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate

PubChem CID: 162863699

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Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1270.0
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,4aR,6aR,6aS,6bR,8aS,9R,10R,11R,12aR)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp 2.4
Molecular Formula C36H58O11
Prediction Swissadme 0.0
Inchi Key LMTXGILOMFIAKG-GGKDQYFCSA-N
Fcsp3 0.9166666666666666
Logs -3.472
Rotatable Bond Count 6.0
Logd 1.499
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aS,9R,10R,11R,12aR)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 666.398
Formal Charge 0.0
Monoisotopic Mass 666.398
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 666.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Esol -5.065263800000003
Inchi InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h21-29,37-44H,6-18H2,1-5H3/t21-,22-,23+,24-,25-,26+,27-,28+,29+,31+,32+,33+,34-,35-,36+/m1/s1
Smiles C[C@@]1(CC[C@@]2(CC[C@@]3(C(=C2C1)CC[C@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO
Nring 6.0
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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