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[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16S)-4'-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

PubChem CID: 163002674

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Topological Polar Surface Area 291.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 71.0
Isotope Atom Count 0.0
Molecular Complexity 2100.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16S)-4'-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C50H72O21
Prediction Swissadme 0.0
Inchi Key KAVBYCJSGNMGIX-AGTRHXBTSA-N
Fcsp3 0.84
Logs -3.403
Rotatable Bond Count 12.0
Logd 2.316
Compound Name [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16S)-4'-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1008.46
Formal Charge 0.0
Monoisotopic Mass 1008.46
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1009.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -5.5690510000000035
Inchi InChI=1S/C50H72O21/c1-19-17-62-50(44(60)39(19)69-45-38(59)37(58)35(56)21(3)63-45)20(2)34-32(71-50)16-30-28-11-10-26-14-27(54)15-33(49(26,9)29(28)12-13-48(30,34)8)68-46-41(36(57)31(55)18-61-46)70-47-43(67-25(7)53)42(66-24(6)52)40(22(4)64-47)65-23(5)51/h10,20-22,27-34,36-47,54-55,57-60H,1,11-18H2,2-9H3/t20-,21+,22-,27-,28+,29-,30-,31-,32-,33+,34-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O[C@H]9[C@@H]([C@H](C(=O)[C@H](O9)C)O)O)O
Nring 0.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adina Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Huachucensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Aloe Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Angiopteris Caudatiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Annona Cherimolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Anomospermum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Baptisia Lecontii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Centaurea Aemulans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Clarkia Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Dahlstedtia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Daphne Papyracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Erinus Alpinus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Geranium Macrorrhizum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Guettarda Eximia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Gypothamnium Pinifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Hypolaena Fastigiata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Maclura Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Meryta Denhamii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Mimosa Invisa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Pedicularis Densispica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Penianthus Zenkeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Randia Longispina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Ruscus Aculeatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Senecio Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Solanum Chacoense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Sophora Secundiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Tulipa Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients
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