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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-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: 101201457

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Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 2040.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-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 -1.6
Molecular Formula C53H88O23
Prediction Swissadme 0.0
Inchi Key YDVCBZBJXUJXJK-GPVWWQEUSA-N
Fcsp3 0.9245283018867924
Logs -2.7
Rotatable Bond Count 15.0
Logd 1.101
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-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 1092.57
Formal Charge 0.0
Monoisotopic Mass 1092.57
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1093.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -4.651736800000006
Inchi InChI=1S/C53H88O23/c1-22(2)10-9-13-52(7,76-47-43(68)39(64)37(62)28(73-47)21-70-45-41(66)34(59)25(57)20-69-45)23-11-15-51(6)33(23)24(56)16-30-50(5)14-12-32(49(3,4)29(50)17-31(58)53(30,51)8)74-48-44(40(65)36(61)27(19-55)72-48)75-46-42(67)38(63)35(60)26(18-54)71-46/h10,17,23-28,30-48,54-68H,9,11-16,18-21H2,1-8H3/t23-,24+,25+,26+,27+,28+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52-,53-/m0/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[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)O)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](CO8)O)O)O)O)O)O)C
Nring 8.0
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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