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

PubChem CID: 162981817

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Topological Polar Surface Area 357.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1880.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5S,8R,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C52H88O22
Prediction Swissadme 0.0
Inchi Key YERVVNJJSVYXJR-YUPFGSNFSA-N
Fcsp3 0.9615384615384616
Logs -2.768
Rotatable Bond Count 16.0
Logd 2.284
Compound Name (2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5S,8R,9R,10S,13R,14S,17R)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1064.58
Formal Charge 0.0
Monoisotopic Mass 1064.58
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1065.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -5.564974800000004
Inchi InChI=1S/C52H88O22/c1-23(2)8-7-9-27(69-46-42(65)39(62)37(60)30(72-46)21-68-45-41(64)34(57)26(56)20-67-45)24-12-15-50(5)25(24)10-11-32-51(50,6)16-13-31-49(3,4)33(14-17-52(31,32)22-55)73-48-44(40(63)36(59)29(19-54)71-48)74-47-43(66)38(61)35(58)28(18-53)70-47/h8,24-48,53-66H,7,9-22H2,1-6H3/t24-,25-,26-,27+,28-,29-,30-,31-,32-,33+,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46-,47+,48+,50+,51-,52-/m1/s1
Smiles CC(=CCC[C@@H]([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[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)C)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 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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