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3-[[(2S,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8S,9S,10R,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

PubChem CID: 162991587

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Topological Polar Surface Area 342.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 72.0
Isotope Atom Count 0.0
Molecular Complexity 1920.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name 3-[[(2S,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8S,9S,10R,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C51H84O21
Prediction Swissadme 0.0
Inchi Key OSXWNRAKZUNVDR-BTMROLSQSA-N
Fcsp3 0.9215686274509804
Logs -2.976
Rotatable Bond Count 17.0
Logd 1.479
Compound Name 3-[[(2S,3S,4R,5S,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8S,9S,10R,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1032.55
Formal Charge 0.0
Monoisotopic Mass 1032.55
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1033.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -6.4658144000000055
Inchi InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25-,26-,27-,28+,29+,30+,31-,34-,35-,36+,37-,38+,39-,40-,41+,42-,43+,44+,45-,46+,48+,49+,50-,51+/m1/s1
Smiles CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@H]1[C@@H](C[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)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
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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