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(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1R,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4,5-triol

PubChem CID: 162874340

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Topological Polar Surface Area 191.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 823.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1R,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.3
Molecular Formula C24H40O12
Prediction Swissadme 0.0
Inchi Key DWHAWKVKIJBMBD-UGWQYVFXSA-N
Fcsp3 0.9166666666666666
Logs -2.855
Rotatable Bond Count 8.0
Logd -0.379
Compound Name (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1R,3S,6S)-6-[(E,3S)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 520.252
Formal Charge 0.0
Monoisotopic Mass 520.252
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 520.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 1.0
Esol -1.0779464000000019
Inchi InChI=1S/C24H40O12/c1-12(26)5-6-24-21(2,3)7-13(8-22(24,4)36-24)34-19-17(29)16(28)15(27)14(35-19)9-32-20-18(30)23(31,10-25)11-33-20/h5-6,12-20,25-31H,7-11H2,1-4H3/b6-5+/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22+,23+,24-/m0/s1
Smiles C[C@@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Adenia Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Baccharis Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Euphorbia Clarkeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Iris Pallasii (Plant) Rel Props:Source_db:cmaup_ingredients
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