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14-Deacetyl eurylene

PubChem CID: 11786187

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Compound Synonyms 14-Deacetyl eurylene, CHEMBL303104, [(1S,4R)-4-hydroxy-1-[(2R,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]butyl] acetate
Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 876.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(1S,4R)-4-hydroxy-1-[(2R,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]butyl] acetate
Prediction Hob 0.0
Xlogp 5.4
Molecular Formula C32H56O7
Prediction Swissadme 0.0
Inchi Key OWELNYSCYCAGMZ-SXSDURSUSA-N
Fcsp3 0.84375
Logs -4.605
Rotatable Bond Count 15.0
Logd 3.849
Compound Name 14-Deacetyl eurylene
Prediction Hob Swissadme 0.0
Exact Mass 552.403
Formal Charge 0.0
Monoisotopic Mass 552.403
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 552.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -5.654116600000002
Inchi InChI=1S/C32H56O7/c1-22(2)12-10-18-29(6,35)26-16-20-31(8,38-26)25(34)14-15-28(37-24(5)33)32(9)21-17-27(39-32)30(7,36)19-11-13-23(3)4/h12-13,25-28,34-36H,10-11,14-21H2,1-9H3/t25-,26-,27-,28+,29+,30+,31+,32-/m1/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@](O1)(C)[C@@H](CC[C@@H]([C@]2(CC[C@@H](O2)[C@](C)(CCC=C(C)C)O)C)OC(=O)C)O)O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0