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1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,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: 21632993

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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 2330.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name 1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,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 -4.6
Molecular Formula C57H92O28
Prediction Swissadme 0.0
Inchi Key UQFQRQCMRHJZGX-MXHFRILLSA-N
Fcsp3 0.9473684210526316
Logs -2.625
Rotatable Bond Count 18.0
Logd -1.068
Compound Name 1-[(2'S,3S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,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 31.0
Total Bond Stereocenter Count 0.0
Esol -3.382577000000009
Inchi InChI=1S/C57H92O28/c1-6-26(63)28-15-23(2)57(85-28)14-13-54(4)25-7-8-33-53(3,24(25)9-12-55(54,57)5)11-10-34(56(33,21-61)22-62)81-48-43(73)41(71)38(68)32(80-48)20-76-51-46(35(65)27(64)19-75-51)83-52-47(84-49-42(72)37(67)30(17-59)78-49)45(39(69)31(18-60)79-52)82-50-44(74)40(70)36(66)29(16-58)77-50/h23,27-52,58-62,64-74H,6-22H2,1-5H3/t23-,27+,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+,57+/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](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@H]([C@@H](O1)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 Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients
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