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(1R,4S,5S,8S,9R,10S,13S,14R,16R,17S,22R)-8-hydroxy-4,9,10,14,17,20,20-heptamethyl-24-oxahexacyclo[14.6.2.01,14.04,13.05,10.017,22]tetracosan-23-one

PubChem CID: 11070498

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Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 880.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,4S,5S,8S,9R,10S,13S,14R,16R,17S,22R)-8-hydroxy-4,9,10,14,17,20,20-heptamethyl-24-oxahexacyclo[14.6.2.01,14.04,13.05,10.017,22]tetracosan-23-one
Nih Violation False
Prediction Hob 0.0
Xlogp 7.9
Is Pains False
Molecular Formula C30H48O3
Prediction Swissadme 0.0
Inchi Key ZDHGOUIDUSZOET-KGAKYABASA-N
Fcsp3 0.9666666666666668
Rotatable Bond Count 0.0
Compound Name (1R,4S,5S,8S,9R,10S,13S,14R,16R,17S,22R)-8-hydroxy-4,9,10,14,17,20,20-heptamethyl-24-oxahexacyclo[14.6.2.01,14.04,13.05,10.017,22]tetracosan-23-one
Prediction Hob Swissadme 0.0
Exact Mass 456.36
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 456.36
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 456.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -7.623408200000002
Inchi InChI=1S/C30H48O3/c1-18-19(31)8-9-20-26(18,4)11-10-21-27(20,5)14-15-30-22-16-25(2,3)12-13-28(22,6)23(33-24(30)32)17-29(21,30)7/h18-23,31H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29+,30-/m0/s1
Smiles C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@]45[C@@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)C)OC5=O)C)C)C)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Utahensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Blainvillea Rhomboidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Cadmea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cyathocline Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mallotus Repandus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Matricaria Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mnium Hornum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pulicaria Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Yucca Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients
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