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1-[(3R,8R,9S,10R,13R,14S)-3-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

PubChem CID: 162852933

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Topological Polar Surface Area 313.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1750.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name 1-[(3R,8R,9S,10R,13R,14S)-3-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Prediction Hob 0.0
Xlogp -1.5
Molecular Formula C45H70O20
Prediction Swissadme 0.0
Inchi Key RHIHSDUDMFNGPU-YIGDDFTASA-N
Fcsp3 0.8888888888888888
Logs -3.034
Rotatable Bond Count 11.0
Logd 0.632
Compound Name 1-[(3R,8R,9S,10R,13R,14S)-3-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Prediction Hob Swissadme 0.0
Exact Mass 930.446
Formal Charge 0.0
Monoisotopic Mass 930.446
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 931.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -3.9666170000000056
Inchi InChI=1S/C45H70O20/c1-17(48)23-8-9-24-22-7-6-20-14-21(10-12-44(20,4)25(22)11-13-45(23,24)5)60-43-39(65-40-34(55)31(52)28(49)18(2)58-40)38(30(51)27(16-47)62-43)64-41-36(57)33(54)37(19(3)59-41)63-42-35(56)32(53)29(50)26(15-46)61-42/h6,8,18-19,21-22,24-43,46-47,49-57H,7,9-16H2,1-5H3/t18-,19-,21+,22-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39-,40+,41+,42+,43-,44-,45-/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]3CC[C@@]4([C@H]5CC[C@@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients
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