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butyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

PubChem CID: 10556847

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Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 51.0
Isotope Atom Count 0.0
Molecular Complexity 1490.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name butyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Prediction Hob 0.0
Xlogp 1.4
Molecular Formula C35H48O16
Prediction Swissadme 0.0
Inchi Key YPUBEPJCGAVMSZ-QCXPOCOISA-N
Fcsp3 0.7714285714285715
Logs -3.518
Rotatable Bond Count 11.0
Logd 0.596
Compound Name butyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 724.294
Formal Charge 0.0
Monoisotopic Mass 724.294
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 724.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Esol -4.483168600000003
Inchi InChI=1S/C35H48O16/c1-6-7-8-46-32(45)35-28-26(51-20(37)9-14(2)3)30(44)50-19-10-16-15(4)21(38)17(48-31-24(41)23(40)22(39)18(12-36)49-31)11-33(16,5)27(25(42)29(35)43)34(19,28)13-47-35/h9,11,15-16,18-19,22-29,31,36,39-43H,6-8,10,12-13H2,1-5H3/t15-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,33-,34+,35+/m0/s1
Smiles CCCCOC(=O)[C@]12[C@@H]3[C@H](C(=O)O[C@H]4[C@]3(CO1)[C@H]([C@H]([C@@H]2O)O)[C@]5(C=C(C(=O)[C@H]([C@@H]5C4)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)OC(=O)C=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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