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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 101201459

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Topological Polar Surface Area 416.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2230.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C59H100O26
Prediction Swissadme 0.0
Inchi Key LKDAHGOPAGKHQL-ZUVPAWKSSA-N
Fcsp3 0.9661016949152542
Logs -2.636
Rotatable Bond Count 18.0
Logd 2.354
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1224.65
Formal Charge 0.0
Monoisotopic Mass 1224.65
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1225.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -5.959822600000006
Inchi InChI=1S/C59H100O26/c1-25(2)10-9-16-59(8,85-53-48(75)43(70)40(67)32(82-53)24-78-51-46(73)42(69)39(66)31(81-51)23-77-50-45(72)36(63)28(62)22-76-50)27-13-18-57(6)26(27)11-12-34-56(5)17-15-35(55(3,4)33(56)14-19-58(34,57)7)83-54-49(44(71)38(65)30(21-61)80-54)84-52-47(74)41(68)37(64)29(20-60)79-52/h10,26-54,60-75H,9,11-24H2,1-8H3/t26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51-,52+,53+,54+,56+,57-,58-,59+/m1/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)O)C
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Source_db:cmaup_ingredients
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