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[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 162818450

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Prediction Swissadme 0.0
Topological Polar Surface Area 512.0
Hydrogen Bond Donor Count 19.0
Inchi Key QXOPCHBTKAUURV-USXOPUETSA-N
Fcsp3 0.953846153846154
Rotatable Bond Count 18.0
Heavy Atom Count 97.0
Compound Name [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1398.67
Formal Charge 0.0
Monoisotopic Mass 1398.67
Isotope Atom Count 0.0
Molecular Complexity 2720.0
Hydrogen Bond Acceptor Count 32.0
Molecular Weight 1399.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 38.0
Iupac Name [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count 38.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.777592200000001
Inchi InChI=1S/C65H106O32/c1-25-36(71)43(78)52(96-54-45(80)37(72)28(70)22-86-54)58(88-25)95-51-40(75)30(20-67)90-57(49(51)84)94-50-31(21-68)91-55(48(83)44(50)79)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)42(77)39(74)32(92-56)23-87-53-46(81)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,27+,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+,55+,56+,57+,58+,61-,62-,63+,64+,65+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@]8([C@@H]7CC(CC8)(C)C)C(=O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O)O)C)C)C)CO)CO)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O
Xlogp -4.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C65H106O32

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
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