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3-[[(2R,3S,4S,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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

PubChem CID: 101835367

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Compound Synonyms CHEMBL4203353, BDBM50450909
Topological Polar Surface Area 421.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 83.0
Isotope Atom Count 0.0
Molecular Complexity 2240.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name 3-[[(2R,3S,4S,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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C57H94O26
Prediction Swissadme 0.0
Inchi Key NTYAVUNEPXGZQJ-KXJMYDKTSA-N
Fcsp3 0.9298245614035088
Logs -2.602
Rotatable Bond Count 20.0
Logd 1.514
Compound Name 3-[[(2R,3S,4S,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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1194.6
Formal Charge 0.0
Monoisotopic Mass 1194.6
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1195.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -5.924888600000007
Inchi InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,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-,52-,54-,55+,56+,57-/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)COC(=O)CC(=O)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]([C@H](O8)CO)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 Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
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