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(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 163063908

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Topological Polar Surface Area 414.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 84.0
Isotope Atom Count 0.0
Molecular Complexity 2200.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -3.3
Molecular Formula C57H94O27
Prediction Swissadme 0.0
Inchi Key UOJNYQQKWBKFOV-QXGWFIJQSA-N
Fcsp3 0.9649122807017544
Logs -3.045
Rotatable Bond Count 18.0
Logd 1.294
Compound Name (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1210.6
Formal Charge 0.0
Monoisotopic Mass 1210.6
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1211.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -4.089682400000008
Inchi InChI=1S/C57H94O27/c1-22(19-74-50-44(69)41(66)38(63)32(17-58)79-50)9-14-57(73-6)23(2)35-31(84-57)16-29-27-8-7-25-15-26(10-12-55(25,4)28(27)11-13-56(29,35)5)78-53-46(71)42(67)39(64)34(81-53)21-76-54-49(83-52-45(70)40(65)36(61)24(3)77-52)47(72)48(33(18-59)80-54)82-51-43(68)37(62)30(60)20-75-51/h7,22-24,26-54,58-72H,8-21H2,1-6H3/t22-,23-,24-,26+,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 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@]2(CC[C@H]4[C@H]3CC=C5[C@]4(CC[C@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)OC
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients
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