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[(1S,8R,9S,10R,11R,13S,14R,17S)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-1-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 2-methylbut-2-enoate

PubChem CID: 162869333

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Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1340.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(1S,8R,9S,10R,11R,13S,14R,17S)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-1-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 5.9
Molecular Formula C37H54O8
Prediction Swissadme 0.0
Inchi Key HYQJSVUTIJITQE-YSQCAXSTSA-N
Fcsp3 0.8108108108108109
Logs -5.092
Rotatable Bond Count 7.0
Logd 4.239
Compound Name [(1S,8R,9S,10R,11R,13S,14R,17S)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-1-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 626.382
Formal Charge 0.0
Monoisotopic Mass 626.382
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 626.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 1.0
Esol -6.975052200000002
Inchi InChI=1S/C37H54O8/c1-11-19(2)31(41)43-25-18-36(9)22(21-16-24(30-34(6,7)45-30)44-32(21)42-20(3)38)14-15-35(36,8)23-12-13-26-33(4,5)27(39)17-28(40)37(26,10)29(23)25/h11,13,21-25,28-30,32,40H,12,14-18H2,1-10H3/t21-,22-,23+,24-,25+,28-,29+,30-,32-,35+,36-,37+/m0/s1
Smiles CC=C(C)C(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@]2([C@H]3[C@H]1[C@]4([C@H](CC(=O)C(C4=CC3)(C)C)O)C)C)[C@@H]5C[C@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients
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