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[(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

PubChem CID: 162931159

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Topological Polar Surface Area 143.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1160.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob 0.0
Xlogp 2.7
Molecular Formula C34H54O9
Prediction Swissadme 0.0
Inchi Key VGZXJELFTBBATE-QHPUTXPRSA-N
Fcsp3 0.8823529411764706
Logs -3.889
Rotatable Bond Count 7.0
Logd 2.796
Compound Name [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 606.377
Formal Charge 0.0
Monoisotopic Mass 606.377
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 606.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -4.8159414000000025
Inchi InChI=1S/C34H54O9/c1-10-41-29-18(13-21(43-29)28(39)31(5,6)40)19-11-12-22-32(19,7)16-20(36)27-33(8)23(30(3,4)24(37)15-25(33)38)14-26(34(22,27)9)42-17(2)35/h12,18-21,23,25-29,36,38-40H,10-11,13-16H2,1-9H3/t18-,19-,20+,21-,23-,25-,26+,27+,28-,29+,32-,33+,34+/m0/s1
Smiles CCO[C@H]1[C@@H](C[C@H](O1)[C@@H](C(C)(C)O)O)[C@@H]2CC=C3[C@]2(C[C@H]([C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4([C@H](CC(=O)C5(C)C)O)C)OC(=O)C)C)O)C
Nring 5.0
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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