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[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

PubChem CID: 145961628

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Compound Synonyms CHEMBL4164230
Topological Polar Surface Area 132.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 842.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Prediction Hob 1.0
Xlogp 0.0
Molecular Formula C22H28O9
Prediction Swissadme 0.0
Inchi Key NGTKNGCMLMBFOQ-AUXLPMKMSA-N
Fcsp3 0.5909090909090909
Logs -1.655
Rotatable Bond Count 7.0
Logd 0.406
Compound Name [(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 436.173
Formal Charge 0.0
Monoisotopic Mass 436.173
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 436.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 2.0
Esol -2.0588334000000015
Inchi InChI=1S/C22H28O9/c1-11-7-16-19(12(2)20(26)29-16)17(30-21(27)14(10-24)5-6-23)9-22(4)18(31-22)8-15(11)28-13(3)25/h5,7,15-19,23-24H,2,6,8-10H2,1,3-4H3/b11-7-,14-5+/t15-,16+,17+,18+,19-,22+/m0/s1
Smiles C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2
Nring 3.0
Defined Bond Stereocenter Count 2.0

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