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4-[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PubChem CID: 162985955

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Topological Polar Surface Area 203.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 55.0
Isotope Atom Count 0.0
Molecular Complexity 1450.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 21.0
Iupac Name 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp 1.7
Molecular Formula C41H64O14
Prediction Swissadme 0.0
Inchi Key HXJRGSFMHNTBIK-UFQNXWCKSA-N
Fcsp3 0.926829268292683
Logs -4.546
Rotatable Bond Count 7.0
Logd 2.954
Compound Name 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 780.43
Formal Charge 0.0
Monoisotopic Mass 780.43
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 780.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Esol -5.3034838
Inchi InChI=1S/C41H64O14/c1-19-35(46)28(42)16-33(50-19)54-37-21(3)52-34(18-30(37)44)55-36-20(2)51-32(17-29(36)43)53-23-8-11-39(4)22(14-23)6-7-26-27(39)15-31(45)40(5)25(9-12-41(26,40)48)24-10-13-49-38(24)47/h10,19-23,25-37,42-46,48H,6-9,11-18H2,1-5H3/t19-,20-,21-,22-,23+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,39+,40+,41+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CCOC8=O)O)C)O)C)C)C)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aria Arguta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Atropa Belladona (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Begonia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cordyline Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Erysimum Repandum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Phoenix Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Strychnos Splendens (Plant) Rel Props:Source_db:cmaup_ingredients
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