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[(4S,5S,7Z,10R,11R)-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate

PubChem CID: 11560083

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Topological Polar Surface Area 86.7
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 813.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(4S,5S,7Z,10R,11R)-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C22H26O6
Prediction Swissadme 1.0
Inchi Key INCMLVABIJDPHM-CLBOVIMVSA-N
Fcsp3 0.4545454545454545
Logs -4.402
Rotatable Bond Count 4.0
Logd 2.626
Compound Name [(4S,5S,7Z,10R,11R)-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate
Prediction Hob Swissadme 1.0
Exact Mass 386.173
Formal Charge 0.0
Monoisotopic Mass 386.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 386.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -4.328152800000001
Inchi InChI=1S/C22H26O6/c1-11(2)16-8-7-15-10-18(28-22(15)26)19(12(3)4)17(24)9-13(5)20(25)21(16)27-14(6)23/h9-10,16,18-19,21H,1,3,7-8H2,2,4-6H3/b13-9-/t16-,18+,19-,21-/m0/s1
Smiles C/C/1=C/C(=O)[C@@H]([C@H]2C=C(CC[C@H]([C@@H](C1=O)OC(=O)C)C(=C)C)C(=O)O2)C(=C)C
Nring 2.0
Defined Bond Stereocenter Count 1.0

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