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

PubChem CID: 162953955

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Topological Polar Surface Area 422.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2360.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name 1-[(2'S,3R,4S,4'R,5S,10R,13S,14R,17S)-3-[(2R,3R,4R,5S,6S)-6-[[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[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 -3.5
Molecular Formula C58H94O27
Prediction Swissadme 0.0
Inchi Key LLBZPESJRQGYMB-OLARSVKVSA-N
Fcsp3 0.9482758620689656
Logs -3.032
Rotatable Bond Count 16.0
Logd -0.629
Compound Name 1-[(2'S,3R,4S,4'R,5S,10R,13S,14R,17S)-3-[(2R,3R,4R,5S,6S)-6-[[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[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 1222.6
Formal Charge 0.0
Monoisotopic Mass 1222.6
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1223.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -4.195350600000007
Inchi InChI=1S/C58H94O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h23-24,28-53,59-61,63-74H,8-22H2,1-7H3/t23-,24-,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+,55-,56-,57+,58+/m1/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]([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)O[C@H]9[C@@H]([C@@H]([C@H]([C@H](O9)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)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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