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1-[(2'R,3R,4'S,5R,10S,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one

PubChem CID: 162907390

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Topological Polar Surface Area 442.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2350.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name 1-[(2'R,3R,4'S,5R,10S,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
Prediction Hob 0.0
Xlogp -4.8
Molecular Formula C57H92O28
Prediction Swissadme 0.0
Inchi Key STUSSGHYJCFKMG-QKOOCKEXSA-N
Fcsp3 0.9473684210526316
Logs -2.468
Rotatable Bond Count 18.0
Logd -0.415
Compound Name 1-[(2'R,3R,4'S,5R,10S,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
Prediction Hob Swissadme 0.0
Exact Mass 1224.58
Formal Charge 0.0
Monoisotopic Mass 1224.58
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1225.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -3.225077000000008
Inchi InChI=1S/C57H92O28/c1-6-27(63)29-15-24(2)57(85-29)14-13-53(4)26-7-8-33-52(3,25(26)9-12-54(53,57)5)11-10-34(55(33,20-60)21-61)81-47-41(71)40(70)37(67)32(80-47)19-76-49-44(35(65)28(64)18-75-49)83-50-45(84-51-46(73)56(74,22-62)23-77-51)43(38(68)31(17-59)79-50)82-48-42(72)39(69)36(66)30(16-58)78-48/h24,28-51,58-62,64-74H,6-23H2,1-5H3/t24-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48+,49-,50-,51+,52+,53-,54+,56-,57+/m0/s1
Smiles CCC(=O)[C@H]1C[C@@H]([C@]2(O1)CC[C@@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@H](C5(CO)CO)O[C@H]6[C@H]([C@H]([C@@H]([C@@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O[C@@H]1[C@H]([C@@](CO1)(CO)O)O)O)O)O)C)C)C)C
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients
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