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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 163038435

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Topological Polar Surface Area 425.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2280.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.9
Molecular Formula C57H92O27
Prediction Swissadme 0.0
Inchi Key KTJKWYUFGLRKCN-DCTHAXGPSA-N
Fcsp3 0.9298245614035088
Logs -2.831
Rotatable Bond Count 16.0
Logd 0.857
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1208.58
Formal Charge 0.0
Monoisotopic Mass 1208.58
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1209.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 1.0
Esol -4.467483200000008
Inchi InChI=1S/C57H92O27/c1-21(20-74-50-42(69)39(66)35(62)30(17-58)79-50)7-10-33-57(6,73)49-29(78-33)16-28-26-9-8-24-15-25(11-13-55(24,4)27(26)12-14-56(28,49)5)77-54-48(84-51-43(70)38(65)34(61)22(2)75-51)47(37(64)32(19-60)81-54)83-52-45(72)41(68)46(23(3)76-52)82-53-44(71)40(67)36(63)31(18-59)80-53/h8,10,21-23,25-32,34-54,58-73H,7,9,11-20H2,1-6H3/b33-10-/t21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32+,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56-,57+/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)C[C@H]7[C@@H]6[C@](/C(=C/C[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)/O7)(C)O)C)C)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 1.0

  • 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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