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(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol

PubChem CID: 13918509

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Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 814.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
Prediction Hob 1.0
Xlogp 7.6
Molecular Formula C30H50O2
Prediction Swissadme 0.0
Inchi Key LMQGCNAOWXUOEU-RKJZCXAYSA-N
Fcsp3 0.9333333333333332
Logs -5.118
Rotatable Bond Count 1.0
Logd 4.72
Compound Name (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.281713600000001
Inchi InChI=1S/C30H50O2/c1-25(2)20-8-10-22-28(5,21(20)9-11-24(25)32)15-17-30(7)23-18-26(3,19-31)12-13-27(23,4)14-16-29(22,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23-,24+,26-,27-,28+,29-,30+/m1/s1
Smiles C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4([C@@H]5CC[C@@H](C(C5=CC[C@@H]4[C@]3(CC2)C)(C)C)O)C)C)(C)CO
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bidens Cernua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Crucianella Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
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