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

PubChem CID: 162939445

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Topological Polar Surface Area 331.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 2170.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (4R,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-4-[[(2S)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
Prediction Hob 0.0
Xlogp 1.4
Molecular Formula C54H84O21
Prediction Swissadme 0.0
Inchi Key KPLYBHLUTLZAGV-PDKKXJPPSA-N
Fcsp3 0.8888888888888888
Logs -3.921
Rotatable Bond Count 12.0
Logd 1.348
Compound Name (4R,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-4-[[(2S)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 1068.55
Formal Charge 0.0
Monoisotopic Mass 1068.55
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1069.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -6.5719190000000065
Inchi InChI=1S/C54H84O21/c1-24-36(60)28(59)17-35(68-24)72-34-19-49(3,4)18-27-26-9-10-32-50(5)13-12-33(51(6,22-57)31(50)11-14-53(32,8)52(26,7)15-16-54(27,34)23-58)73-47-44(41(65)38(62)29(20-55)70-47)75-48-45(42(66)39(63)30(21-56)71-48)74-46-43(67)40(64)37(61)25(2)69-46/h9,23,25,27,29-35,37-48,55-57,60-67H,10-22H2,1-8H3/t25-,27+,29-,30-,31+,32+,33-,34+,35+,37-,38-,39-,40+,41+,42+,43-,44-,45-,46+,47+,48+,50-,51-,52+,53+,54+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3O[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(C[C@H]8O[C@@H]9CC(=O)C(=C(O9)C)O)(C)C)C=O)C)C)C)CO)O)O)CO)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients
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