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(1S,4S,5R,8S,9R,10R,11R,13S,14S,17S,18R,19S,20R)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one

PubChem CID: 162980579

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Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 978.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1S,4S,5R,8S,9R,10R,11R,13S,14S,17S,18R,19S,20R)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
Prediction Hob 0.0
Xlogp 5.5
Molecular Formula C30H46O5
Prediction Swissadme 0.0
Inchi Key PUONAUMPSYDKKY-WJNNBKDVSA-N
Fcsp3 0.9
Logs -4.918
Rotatable Bond Count 1.0
Logd 3.424
Compound Name (1S,4S,5R,8S,9R,10R,11R,13S,14S,17S,18R,19S,20R)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
Prediction Hob Swissadme 0.0
Exact Mass 486.335
Formal Charge 0.0
Monoisotopic Mass 486.335
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 486.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -6.262796600000001
Inchi InChI=1S/C30H46O5/c1-17-7-11-29-14-13-28(6)27(5)10-8-20-25(3,15-19(32)23(33)26(20,4)16-31)21(27)9-12-30(28,35-24(29)34)22(29)18(17)2/h9,12,17-23,31-33H,7-8,10-11,13-16H2,1-6H3/t17-,18+,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+/m1/s1
Smiles C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@H]6[C@@]([C@@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)(C[C@H]([C@@H]([C@@]6(C)CO)O)O)C)C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Andropogon Laniger (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Baccharis Sarothroides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ipomoea Hederacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Malus Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Micranthes Stellaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Oxytropis Pseudoglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Pedicularis Plicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rabdosia Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Sonchus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Stephania Hispidula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Xylosalsola Richteri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Xyris Semifuscata (Plant) Rel Props:Source_db:cmaup_ingredients
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