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[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10',13'-Pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate

PubChem CID: 5318150

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Compound Synonyms 1-hydroxy-baccatin I, [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10',13'-Pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate, 30244-37-2, NSC 330755, 1-Hydroxybaccatin I, 1beta-Hydroxybaccatin I
Topological Polar Surface Area 191.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1370.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C32H44O14
Prediction Swissadme 0.0
Inchi Key LUTPIRPNUNHFEV-ZKBWLWPRSA-N
Fcsp3 0.75
Logs -4.559
Rotatable Bond Count 12.0
Logd 1.475
Compound Name [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10',13'-Pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 652.273
Formal Charge 0.0
Monoisotopic Mass 652.273
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 652.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -3.4789780000000023
Inchi InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1
Smiles CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)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 Baccata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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