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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 101412376

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Topological Polar Surface Area 295.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 2020.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 2.8
Molecular Formula C55H90O20
Prediction Swissadme 0.0
Inchi Key DFPAGEXHKVXDKM-BQPLNCDTSA-N
Fcsp3 0.9272727272727272
Logs -4.289
Rotatable Bond Count 13.0
Logd 3.783
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1070.6
Formal Charge 0.0
Monoisotopic Mass 1070.6
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 1071.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -7.362891000000005
Inchi InChI=1S/C55H90O20/c1-11-66-47-28(21-27(70-47)20-24(2)3)29-14-18-55(10)31-12-13-34-52(6,7)35(16-17-53(34,8)30(31)15-19-54(29,55)9)72-51-46(45(39(61)33(22-56)71-51)74-49-42(64)40(62)36(58)25(4)68-49)75-50-43(65)44(37(59)26(5)69-50)73-48-41(63)38(60)32(57)23-67-48/h12,20,25-30,32-51,56-65H,11,13-19,21-23H2,1-10H3/t25-,26-,27-,28-,29-,30-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45-,46+,47-,48-,49-,50-,51-,53+,54-,55+/m0/s1
Smiles CCO[C@@H]1[C@@H](C[C@@H](O1)C=C(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)C)C)C
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients
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