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(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-6-[(3S)-5-[(1S,2R,4S,4aR,8aR)-4-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 10509989

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Topological Polar Surface Area 296.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1570.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-6-[(3S)-5-[(1S,2R,4S,4aR,8aR)-4-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.6
Molecular Formula C44H74O19
Prediction Swissadme 0.0
Inchi Key OCBSEIOKSACOIW-ALHCUVJYSA-N
Fcsp3 0.9090909090909092
Logs -3.288
Rotatable Bond Count 13.0
Logd 1.185
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-6-[(3S)-5-[(1S,2R,4S,4aR,8aR)-4-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 906.482
Formal Charge 0.0
Monoisotopic Mass 906.482
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 907.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -4.234053400000004
Inchi InChI=1S/C44H74O19/c1-10-42(7,63-41-35(55)31(51)37(22(6)58-41)61-39-32(52)28(48)26(46)20(4)56-39)14-15-43(8)19(3)16-25(44(9)18(2)12-11-13-24(43)44)60-38-34(54)30(50)36(21(5)57-38)62-40-33(53)29(49)27(47)23(17-45)59-40/h10,12,19-41,45-55H,1,11,13-17H2,2-9H3/t19-,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+/m1/s1
Smiles C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)CCC=C2C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Dissectus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ocotea Minarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ulva Conglobata (Plant) Rel Props:Source_db:cmaup_ingredients
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