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[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: 162930534

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Topological Polar Surface Area 374.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 2080.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 0.0
Xlogp -0.8
Molecular Formula C53H86O23
Prediction Swissadme 0.0
Inchi Key MNTMKESYFRNNRE-RVFOQZMXSA-N
Fcsp3 0.9433962264150944
Logs -3.348
Rotatable Bond Count 13.0
Logd 1.089
Compound Name [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10R,12aR,14bR)-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 1090.56
Formal Charge 0.0
Monoisotopic Mass 1090.56
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1091.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -5.237437600000005
Inchi InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-45-41(67)38(64)35(61)28(73-45)21-70-43-39(65)36(62)33(59)26(18-54)71-43)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-56)29(49)9-12-52(30,51)6)74-46-42(32(58)25(57)20-69-46)75-44-40(66)37(63)34(60)27(19-55)72-44/h7,24-46,54-67H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49+,50-,51-,52-,53-/m1/s1
Smiles C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 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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