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3-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-oxopropanoic acid

PubChem CID: 132576328

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Compound Synonyms CHEMBL4202821, BDBM50450905
Topological Polar Surface Area 400.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 81.0
Isotope Atom Count 0.0
Molecular Complexity 2180.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name 3-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-oxopropanoic acid
Prediction Hob 0.0
Xlogp 0.1
Molecular Formula C56H92O25
Prediction Swissadme 0.0
Inchi Key YWMMUFIKXYPKRA-ODYFUNJHSA-N
Fcsp3 0.9285714285714286
Logs -2.096
Rotatable Bond Count 19.0
Logd 0.674
Compound Name 3-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-oxopropanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1164.59
Formal Charge 0.0
Monoisotopic Mass 1164.59
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1165.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.848827400000005
Inchi InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-44(71)40(67)39(66)30(77-50)23-74-48-43(70)37(64)27(60)22-73-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)78-51-47(41(68)38(65)28(20-57)75-51)80-49-45(72)42(69)46(29(21-58)76-49)79-35(63)19-34(61)62/h10,25-33,36-51,57-60,64-72H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27-,28+,29+,30+,31-,32+,33-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,53-,54+,55+,56-/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)OC(=O)CC(=O)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](CO8)O)O)O)O)O)O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

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