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methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 162986583

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Topological Polar Surface Area 104.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp 5.0
Molecular Formula C31H48O6
Prediction Swissadme 0.0
Inchi Key NHXPEHGCODITSU-VOHOLNRBSA-N
Fcsp3 0.8709677419354839
Logs -6.619
Rotatable Bond Count 3.0
Logd 4.397
Compound Name methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 516.345
Formal Charge 0.0
Monoisotopic Mass 516.345
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 516.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.970457800000001
Inchi InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17-,18+,21-,22-,23+,24-,25+,27+,28+,29+,30-,31+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC(=O)[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@@H]2[C@H]1C)C)C(=O)OC
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Andropogon Laniger (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Baccharis Sarothroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ipomoea Hederacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Oxytropis Pseudoglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pedicularis Plicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rabdosia Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sonchus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Stephania Hispidula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Xylosalsola Richteri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Xyris Semifuscata (Plant) Rel Props:Source_db:cmaup_ingredients
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