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(1S,3R,8R,9R,11S,12S,15S,16R)-9-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-dione

PubChem CID: 162895997

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Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 1000.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,3R,8R,9R,11S,12S,15S,16R)-9-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-dione
Nih Violation False
Prediction Hob 0.0
Xlogp 3.8
Is Pains False
Molecular Formula C30H46O5
Prediction Swissadme 1.0
Inchi Key GUHNCDVCONDVGR-HPDCMKKXSA-N
Fcsp3 0.9333333333333332
Rotatable Bond Count 2.0
Compound Name (1S,3R,8R,9R,11S,12S,15S,16R)-9-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-dione
Prediction Hob Swissadme 0.0
Exact Mass 486.335
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 486.335
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 486.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -5.106896600000002
Inchi InChI=1S/C30H46O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17,19,21-23,31,34H,8-16H2,1-7H3/t17-,19+,21+,22+,23+,26-,27+,28-,29+,30-/m1/s1
Smiles C[C@]12CC[C@@]34C[C@@]35CCC(=O)C([C@@H]5[C@@H](C[C@H]4[C@@]1(CC(=O)[C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)C)O)(C)C
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aspilia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Adsurgens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Barringtonia Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Craibiodendron Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dalbergia Congestiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Desmodium Canadense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mabea Fistulifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Napoleonaea Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Schleichera Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Schultesia Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Triclisia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients
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