This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

1-[(2'S,3S,4R,4'S,5S,10R,13R,14R,17S)-3-[(2S,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-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: 162843869

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 422.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2340.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name 1-[(2'S,3S,4R,4'S,5S,10R,13R,14R,17S)-3-[(2S,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-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 -4.0
Molecular Formula C57H92O27
Prediction Swissadme 0.0
Inchi Key DAYYVLJGHUBEOS-OTYUAUMKSA-N
Fcsp3 0.9473684210526316
Logs -2.901
Rotatable Bond Count 15.0
Logd -0.09
Compound Name 1-[(2'S,3S,4R,4'S,5S,10R,13R,14R,17S)-3-[(2S,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-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 1208.58
Formal Charge 0.0
Monoisotopic Mass 1208.58
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1209.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -3.802683200000006
Inchi InChI=1S/C57H92O27/c1-8-26(60)28-17-22(2)57(84-28)16-15-54(5)25-9-10-32-53(4,24(25)11-14-55(54,57)6)13-12-33(56(32,7)73)80-49-43(71)41(69)37(65)31(79-49)21-75-51-46(35(63)27(61)20-74-51)82-52-47(83-48-42(70)39(67)34(62)23(3)76-48)45(38(66)30(19-59)78-52)81-50-44(72)40(68)36(64)29(18-58)77-50/h22-23,27-52,58-59,61-73H,8-21H2,1-7H3/t22-,23+,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+,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]([C@]5(C)O)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 Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home