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(3S,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carbaldehyde

PubChem CID: 44235896

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Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 927.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carbaldehyde
Prediction Hob 0.0
Xlogp 7.0
Molecular Formula C31H50O4
Prediction Swissadme 0.0
Inchi Key HLUVBIFRJRAYSU-ZWJYVEHLSA-N
Fcsp3 0.9032258064516128
Logs -3.997
Rotatable Bond Count 2.0
Logd 4.536
Compound Name (3S,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 486.371
Formal Charge 0.0
Monoisotopic Mass 486.371
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 486.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -7.129469400000001
Inchi InChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h17-22,25-26,33-34H,9-16H2,1-8H3/t18-,19+,20-,21+,22+,25-,26-,27-,28+,29+,30-,31-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C([C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O)C)C)OC)O)[C@@H]2[C@H]1C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
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