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1-[(2'S,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)-4,5-dihydroxy-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[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one

PubChem CID: 21632991

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Compound Synonyms CHEMBL486617
Topological Polar Surface Area 343.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 2030.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name 1-[(2'S,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)-4,5-dihydroxy-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[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 -1.9
Molecular Formula C52H84O22
Prediction Swissadme 0.0
Inchi Key HSEIJEWAYARWCQ-QWCYNRMUSA-N
Fcsp3 0.9423076923076924
Logs -3.265
Rotatable Bond Count 13.0
Logd 0.383
Compound Name 1-[(2'S,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)-4,5-dihydroxy-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[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 1060.55
Formal Charge 0.0
Monoisotopic Mass 1060.55
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1061.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -4.389776400000004
Inchi InChI=1S/C52H84O22/c1-8-26(55)28-17-22(2)52(74-28)16-15-50(6)25-9-10-31-48(4,24(25)11-14-51(50,52)7)13-12-32(49(31,5)21-54)71-45-41(65)38(62)36(60)30(70-45)20-67-46-42(34(58)27(56)19-66-46)73-47-43(39(63)35(59)29(18-53)69-47)72-44-40(64)37(61)33(57)23(3)68-44/h22-23,27-47,53-54,56-65H,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+/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)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Bidens Bipinnata (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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