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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9S,10S,13R,14R,17S)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-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]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

PubChem CID: 162888945

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Topological Polar Surface Area 278.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1610.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 23.0
Iupac Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9S,10S,13R,14R,17S)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-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]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C47H80O17
Prediction Swissadme 0.0
Inchi Key WREQJDVTFWRQRF-BSLXJBMXSA-N
Fcsp3 0.9574468085106383
Logs -3.662
Rotatable Bond Count 13.0
Logd 3.315
Compound Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9S,10S,13R,14R,17S)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-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]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 916.54
Formal Charge 0.0
Monoisotopic Mass 916.54
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 917.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 23.0
Total Bond Stereocenter Count 0.0
Esol -5.959768000000006
Inchi InChI=1S/C47H80O17/c1-23(2)9-8-15-46(7,64-42-39(58)36(55)34(53)28(62-42)21-60-40-37(56)32(51)26(50)20-59-40)25-12-16-44(5)24(25)10-11-30-45(44,6)17-13-29-43(3,4)31(14-18-47(29,30)22-49)63-41-38(57)35(54)33(52)27(19-48)61-41/h9,24-42,48-58H,8,10-22H2,1-7H3/t24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,44-,45-,46+,47-/m1/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[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)CO)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C
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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