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[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

PubChem CID: 162930965

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Topological Polar Surface Area 163.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1300.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Prediction Hob 0.0
Xlogp 5.4
Molecular Formula C38H46O11
Prediction Swissadme 0.0
Inchi Key YSGYTVVUGXASEH-OFUWLHILSA-N
Fcsp3 0.5526315789473685
Logs -4.597
Rotatable Bond Count 11.0
Logd 3.399
Compound Name [(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 678.304
Formal Charge 0.0
Monoisotopic Mass 678.304
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 678.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.89302948979592
Inchi InChI=1S/C38H46O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h9-18,25-31,41,45H,8,19-20H2,1-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1
Smiles CC[C@]1(C[C@H]([C@@H]2[C@@]3([C@@H](C[C@H]([C@]2(C1=O)O)OC(=O)C)C([C@@H]([C@@H]([C@@H]3OC(=O)C4=CC=CC=C4)O)OC(=O)C)(C)C)C)OC(=O)C5=CC=CC=C5)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Nidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Inopinatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Celmisia Petriei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cirsium Helenioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Clusia Torresii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Handroanthus Guayacan (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Orthosiphon Aristatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ulmus Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
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