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

PubChem CID: 102347096

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Topological Polar Surface Area 436.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 86.0
Isotope Atom Count 0.0
Molecular Complexity 2270.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C59H100O27
Prediction Swissadme 0.0
Inchi Key BFGKEENXZSRHPS-XECTVSIDSA-N
Fcsp3 0.9661016949152542
Logs -2.511
Rotatable Bond Count 19.0
Logd 1.745
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1240.65
Formal Charge 0.0
Monoisotopic Mass 1240.65
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1241.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -5.489016400000006
Inchi InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-78-51-46(74)42(70)39(67)30(82-51)22-77-50-45(73)38(66)29(21-62)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)37(65)28(20-61)81-54)85-52-47(75)41(69)36(64)27(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,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-/m0/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[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)O)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](O9)CO)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 Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients
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