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(2I+/-,3I(2),5I+/-,6I(2),25R)-2,6-Dihydroxyspirostan-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside

PubChem CID: 163092465

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Compound Synonyms DTXSID201104928, (2I+/-,3I(2),5I+/-,6I(2),25R)-2,6-Dihydroxyspirostan-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside, 118524-12-2
Topological Polar Surface Area 317.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1650.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.2
Molecular Formula C45H74O20
Prediction Swissadme 0.0
Inchi Key OBNCZXYHSIJOME-POWBFILWSA-N
Fcsp3 1.0
Logs -2.518
Rotatable Bond Count 9.0
Logd 0.679
Compound Name (2I+/-,3I(2),5I+/-,6I(2),25R)-2,6-Dihydroxyspirostan-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 934.477
Formal Charge 0.0
Monoisotopic Mass 934.477
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 935.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -4.312615400000005
Inchi InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)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)O)O)O)C)O)C)C)OC1
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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