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(3aR,4aS,8aR,8bS)-4a-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]-1,2,3a,8,8a,8b-hexahydro-[1]benzofuro[2,3-b]pyrrol-7-one

PubChem CID: 162996641

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Topological Polar Surface Area 228.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (3aR,4aS,8aR,8bS)-4a-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]-1,2,3a,8,8a,8b-hexahydro-[1]benzofuro[2,3-b]pyrrol-7-one
Prediction Hob 0.0
Xlogp -1.8
Molecular Formula C32H45NO14
Prediction Swissadme 0.0
Inchi Key QCBWMDCBFUJLKV-PBKFSEAISA-N
Fcsp3 0.71875
Logs -4.593
Rotatable Bond Count 11.0
Logd 4.043
Compound Name (3aR,4aS,8aR,8bS)-4a-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]-1,2,3a,8,8a,8b-hexahydro-[1]benzofuro[2,3-b]pyrrol-7-one
Prediction Hob Swissadme 0.0
Exact Mass 667.284
Formal Charge 0.0
Monoisotopic Mass 667.284
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 667.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -2.245739085106386
Inchi InChI=1S/C32H45NO14/c34-14-21-23(37)25(39)27(41)30(45-21)43-11-7-16-1-3-17(4-2-16)33-10-6-19-20-13-18(36)5-8-32(20,47-29(19)33)9-12-44-31-28(42)26(40)24(38)22(15-35)46-31/h1-5,8,19-31,34-35,37-42H,6-7,9-15H2/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
Smiles C1CN([C@H]2[C@@H]1[C@H]3CC(=O)C=C[C@@]3(O2)CCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)CCO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euonymus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients
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