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(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,3R,5S)-2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-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: 162886301

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Topological Polar Surface Area 253.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1750.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,3R,5S)-2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-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 3.1
Molecular Formula C50H82O17
Prediction Swissadme 0.0
Inchi Key HUWGJMPWQLVCQI-FRELOJBJSA-N
Fcsp3 0.94
Logs -4.495
Rotatable Bond Count 13.0
Logd 3.776
Compound Name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,3R,5S)-2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-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 954.555
Formal Charge 0.0
Monoisotopic Mass 954.555
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 955.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Esol -6.876071800000005
Inchi InChI=1S/C50H82O17/c1-9-10-19-60-45-50(59,21-27(64-45)20-25(2)3)29-13-16-47(7)28(29)11-12-33-48(47,8)17-14-32-46(5,6)34(15-18-49(32,33)24-51)65-44-41(67-43-39(58)37(56)35(54)26(4)63-43)40(31(53)23-62-44)66-42-38(57)36(55)30(52)22-61-42/h20,24,26-45,52-59H,9-19,21-23H2,1-8H3/t26-,27+,28+,29-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,47+,48+,49+,50+/m0/s1
Smiles CCCCO[C@@H]1[C@@](C[C@H](O1)C=C(C)C)([C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C=O)C)C)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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