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(3S,5R,8R,9R,10S,13R,14S,17R)-3-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-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]phenanthrene-10-carbaldehyde

PubChem CID: 162927754

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Topological Polar Surface Area 354.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1910.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (3S,5R,8R,9R,10S,13R,14S,17R)-3-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-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]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Xlogp 0.1
Molecular Formula C52H86O22
Prediction Swissadme 0.0
Inchi Key XZDNZWXPYVUYFI-HVRWYMDLSA-N
Fcsp3 0.9423076923076924
Logs -2.86
Rotatable Bond Count 16.0
Logd 2.119
Compound Name (3S,5R,8R,9R,10S,13R,14S,17R)-3-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-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]phenanthrene-10-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 1062.56
Formal Charge 0.0
Monoisotopic Mass 1062.56
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1063.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -5.464275600000006
Inchi InChI=1S/C52H86O22/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/h8,22,24-48,53-54,56-66H,7,9-21H2,1-6H3/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)C=O)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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