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(1R,2R,7S,10R,12R,13S,14R,16S,19R,20S)-12-hydroxy-19-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

PubChem CID: 163027146

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Topological Polar Surface Area 158.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 1210.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,2R,7S,10R,12R,13S,14R,16S,19R,20S)-12-hydroxy-19-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C26H30O11
Prediction Swissadme 0.0
Inchi Key QWHFDPPDQCHUIL-KVEQSHHMSA-N
Fcsp3 0.7692307692307693
Logs -3.938
Rotatable Bond Count 1.0
Logd 0.672
Compound Name (1R,2R,7S,10R,12R,13S,14R,16S,19R,20S)-12-hydroxy-19-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
Prediction Hob Swissadme 0.0
Exact Mass 518.179
Formal Charge 0.0
Monoisotopic Mass 518.179
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 518.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -2.661193000000002
Inchi InChI=1S/C26H30O11/c1-22(2)16-15(29)17(30)24(4)11(25(16)9-33-13(27)8-12(25)36-22)5-6-23(3)18(10-7-14(28)34-20(10)31)35-21(32)19-26(23,24)37-19/h7,11-12,16-20,30-31H,5-6,8-9H2,1-4H3/t11-,12-,16-,17-,18-,19+,20-,23-,24-,25-,26+/m0/s1
Smiles C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(=O)O[C@@H]5O)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients
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