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(2S,3R)-3-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one

PubChem CID: 162909846

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Topological Polar Surface Area 214.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 944.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (2S,3R)-3-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Prediction Hob 0.0
Xlogp -2.4
Molecular Formula C26H34O14
Prediction Swissadme 0.0
Inchi Key CFGPLTHPNSEGOA-GMSSPJJXSA-N
Fcsp3 0.6538461538461539
Logs -3.807
Rotatable Bond Count 6.0
Logd -0.373
Compound Name (2S,3R)-3-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Prediction Hob Swissadme 0.0
Exact Mass 570.195
Formal Charge 0.0
Monoisotopic Mass 570.195
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 570.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -0.5644728000000023
Inchi InChI=1S/C26H34O14/c1-9-16(28)19(31)21(33)24(36-9)35-8-14-18(30)20(32)22(34)25(39-14)40-26(2,3)23-17(29)11-6-10-4-5-15(27)37-12(10)7-13(11)38-23/h4-7,9,14,16-25,28-34H,8H2,1-3H3/t9-,14+,16-,17+,18+,19+,20-,21+,22+,23-,24-,25-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(C)[C@@H]3[C@@H](C4=C(O3)C=C5C(=C4)C=CC(=O)O5)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agathis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Daiswa Dunniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Echium Italicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Salvia Oxyodon (Plant) Rel Props:Source_db:cmaup_ingredients
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