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

PubChem CID: 163086877

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Topological Polar Surface Area 278.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2S,3S,4S,5R,6R)-2-methyl-6-[[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-[(2S,3R,5S,8S,9R,10S,13R,14S,17R)-2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 2.7
Molecular Formula C48H82O17
Prediction Swissadme 0.0
Inchi Key OYQJMHPQZBESFW-ATLYUUGRSA-N
Fcsp3 0.9583333333333334
Logs -4.071
Rotatable Bond Count 12.0
Logd 3.407
Compound Name (2S,3S,4S,5R,6R)-2-methyl-6-[[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-[(2S,3R,5S,8S,9R,10S,13R,14S,17R)-2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 930.555
Formal Charge 0.0
Monoisotopic Mass 930.555
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 931.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -6.541135400000005
Inchi InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2,1-9H3/t23-,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38-,39+,40-,41+,42-,43+,45+,46-,47-,48-/m0/s1
Smiles C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@H]([C@H]([C@H](O2)O[C@@](C)(CCC=C(C)C)[C@@H]3CC[C@]4([C@@H]3CC[C@H]5[C@@]4(CC[C@H]6[C@]5(C[C@@H]([C@@H](C6(C)C)O[C@H]7[C@H]([C@H]([C@@H]([C@@H](O7)CO)O)O)O)O)C)C)C)O)O)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients
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