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(3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione

PubChem CID: 101268542

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Topological Polar Surface Area 478.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 90.0
Isotope Atom Count 0.0
Molecular Complexity 2590.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name (3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione
Prediction Hob 0.0
Xlogp -6.8
Molecular Formula C59H92O31
Prediction Swissadme 0.0
Inchi Key BWVXDJJIKOJDBX-WGSARSKQSA-N
Fcsp3 0.9322033898305084
Logs -1.455
Rotatable Bond Count 16.0
Logd -1.095
Compound Name (3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione
Prediction Hob Swissadme 0.0
Exact Mass 1296.56
Formal Charge 0.0
Monoisotopic Mass 1296.56
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 1297.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -2.524694800000006
Inchi InChI=1S/C59H92O31/c1-21-13-33(66)90-59(21)14-31(65)58(6)24-7-8-30-55(3,23(24)9-12-57(58,59)5)11-10-32(56(30,4)20-62)85-50-43(76)40(73)38(71)29(84-50)19-80-52-46(35(68)25(63)17-78-52)89-54-48(88-49-42(75)39(72)34(67)22(2)81-49)44(77)45(28(16-61)83-54)86-53-47(36(69)26(64)18-79-53)87-51-41(74)37(70)27(15-60)82-51/h21-22,25-30,32,34-54,60-64,67-77H,7-20H2,1-6H3/t21-,22+,25+,26+,27+,28-,29-,30-,32+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58-,59+/m1/s1
Smiles C[C@@H]1CC(=O)O[C@@]12CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)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[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

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