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(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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: 162847398

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Topological Polar Surface Area 324.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 73.0
Isotope Atom Count 0.0
Molecular Complexity 1910.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 1.2
Molecular Formula C53H88O20
Prediction Swissadme 0.0
Inchi Key KDRPNYQNFFABQP-ZSPUFENASA-N
Fcsp3 0.9433962264150944
Logs -3.026
Rotatable Bond Count 15.0
Logd 2.404
Compound Name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 1044.59
Formal Charge 0.0
Monoisotopic Mass 1044.59
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 1045.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -6.0614554000000025
Inchi InChI=1S/C53H88O20/c1-25(2)9-8-15-53(66,24-69-47-43(65)41(63)39(61)32(20-54)71-47)28-12-16-50(6)27(28)10-11-34-51(50,7)17-13-33-49(4,5)35(14-18-52(33,34)23-55)72-48-45(70-31-19-26(3)36(58)40(62)38(31)60)44(30(57)22-68-48)73-46-42(64)37(59)29(56)21-67-46/h9,23,26-48,54,56-66H,8,10-22,24H2,1-7H3/t26-,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-,53-/m1/s1
Smiles C[C@@H]1C[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[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)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
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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