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[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(1R,2R,4aR,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetate

PubChem CID: 162969627

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Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1290.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(1R,2R,4aR,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetate
Prediction Hob 0.0
Xlogp 3.1
Molecular Formula C37H60O11
Prediction Swissadme 0.0
Inchi Key AECFRWIMGJUAKO-NGFLPQLESA-N
Fcsp3 0.918918918918919
Logs -3.292
Rotatable Bond Count 6.0
Logd 2.229
Compound Name [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(1R,2R,4aR,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetate
Prediction Hob Swissadme 0.0
Exact Mass 680.414
Formal Charge 0.0
Monoisotopic Mass 680.414
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 680.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -5.624731200000004
Inchi InChI=1S/C37H60O11/c1-19-9-12-37(16-25(41)48-31-28(44)27(43)26(42)22(17-38)47-31)14-13-34(4)20(29(37)36(19,6)46)7-8-24-32(2)15-21(40)30(45)33(3,18-39)23(32)10-11-35(24,34)5/h7,19,21-24,26-31,38-40,42-46H,8-18H2,1-6H3/t19-,21-,22-,23+,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)CC(=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients
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