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[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8-diacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-10-yl] acetate

PubChem CID: 10907330

Connections displayed (default: 10).
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Topological Polar Surface Area 149.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8-diacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-10-yl] acetate
Prediction Hob 0.0
Xlogp 0.1
Molecular Formula C26H36O10
Prediction Swissadme 0.0
Inchi Key RSWCYHDFTDNYAE-XSXURKTLSA-N
Fcsp3 0.7307692307692307
Logs -3.601
Rotatable Bond Count 7.0
Logd 0.79
Compound Name [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8-diacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-10-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 508.231
Formal Charge 0.0
Monoisotopic Mass 508.231
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 508.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.5625968000000015
Inchi InChI=1S/C26H36O10/c1-11(2)25-9-16(30)12(3)19(25)20(35-14(5)28)22(36-15(6)29)24(7)18(34-13(4)27)8-17(31)26(32)10-33-23(25)21(24)26/h16-18,20-23,30-32H,1,8-10H2,2-7H3/t16-,17-,18-,20+,21-,22-,23-,24+,25-,26-/m0/s1
Smiles CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(=C)C)OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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