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methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-11,12,15,16-tetrahydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

PubChem CID: 162818226

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Topological Polar Surface Area 169.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-11,12,15,16-tetrahydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Prediction Hob 0.0
Xlogp 0.2
Molecular Formula C26H34O11
Prediction Swissadme 0.0
Inchi Key OEHCOEOVBILETL-POLYKQFVSA-N
Fcsp3 0.7307692307692307
Logs -3.397
Rotatable Bond Count 5.0
Logd 0.559
Compound Name methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-11,12,15,16-tetrahydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 522.21
Formal Charge 0.0
Monoisotopic Mass 522.21
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 522.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -2.850591400000001
Inchi InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h6-7,12-14,16-21,27,29-31H,8-9H2,1-5H3/t12-,13-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
Smiles CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O
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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