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(2R,3R,4S,5S,6R)-2-[[(1E,2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 101389367

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Topological Polar Surface Area 99.4
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 886.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(1E,2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 7.7
Molecular Formula C35H60O6
Prediction Swissadme 0.0
Inchi Key UXYOSTCCNCPSRB-BVRDJYJGSA-N
Fcsp3 0.8857142857142857
Logs -5.217
Rotatable Bond Count 9.0
Logd 5.716
Compound Name (2R,3R,4S,5S,6R)-2-[[(1E,2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 576.439
Formal Charge 0.0
Monoisotopic Mass 576.439
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 576.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 2.0
Esol -7.705025800000002
Inchi InChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8+,29-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,32+,33-,34-,35+/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]\2CC[C@H]3C[C@H](CC[C@@]3(/C2=C/C[C@@H]1C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C
Nring 4.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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