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(3R,5S,8R,9S,10R,12S,13R,14S,17S)-3-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

PubChem CID: 163097168

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Topological Polar Surface Area 295.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1680.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name (3R,5S,8R,9S,10R,12S,13R,14S,17S)-3-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C47H78O18
Prediction Swissadme 0.0
Inchi Key XFPBYUCYWVUISN-STLQCLNKSA-N
Fcsp3 0.9361702127659576
Logs -3.091
Rotatable Bond Count 13.0
Logd 1.729
Compound Name (3R,5S,8R,9S,10R,12S,13R,14S,17S)-3-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-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 930.519
Formal Charge 0.0
Monoisotopic Mass 930.519
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 931.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Esol -5.114062600000004
Inchi InChI=1S/C47H78O18/c1-22(2)9-8-13-47(59,21-61-40-37(57)36(56)34(54)27(18-48)63-40)24-10-14-45(7)31(24)25(50)17-29-44(45,6)15-11-28-43(4,5)30(12-16-46(28,29)20-49)64-42-39(33(53)26(51)19-60-42)65-41-38(58)35(55)32(52)23(3)62-41/h9,20,23-42,48,50-59H,8,10-19,21H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+,37-,38+,39+,40+,41+,42-,44+,45-,46-,47+/m0/s1
Smiles C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@@H](CO[C@H]2O[C@@H]3CC[C@@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@@H]([C@H]6[C@@]5(CC[C@@H]6[C@@](CCC=C(C)C)(CO[C@H]7[C@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)O)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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