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(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]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: 101358353

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Topological Polar Surface Area 255.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 62.0
Isotope Atom Count 0.0
Molecular Complexity 1590.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 22.0
Iupac Name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]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 2.0
Molecular Formula C46H76O16
Prediction Swissadme 0.0
Inchi Key GCXPWGOMZLYWLE-PGSPPWFOSA-N
Fcsp3 0.9347826086956522
Logs -3.981
Rotatable Bond Count 12.0
Logd 2.962
Compound Name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]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 884.513
Formal Charge 0.0
Monoisotopic Mass 884.513
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 885.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Esol -5.783007600000005
Inchi InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-40-36(55)34(53)32(51)24(3)59-40)37(28(50)20-58-41)61-39-35(54)33(52)27(49)19-57-39/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3/t24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44+,45+,46+/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]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)O)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)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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