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(1R,2R,4R,8S,9R,11R,13R,19R)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

PubChem CID: 53486252

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Compound Synonyms AKOS025402191, AC-6083
Topological Polar Surface Area 104.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 851.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1R,2R,4R,8S,9R,11R,13R,19R)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
Prediction Hob 1.0
Xlogp -0.9
Molecular Formula C20H24O7
Prediction Swissadme 0.0
Inchi Key PUJWFVBVNFXCHZ-HWLSDBTBSA-N
Fcsp3 0.85
Logs -3.414
Rotatable Bond Count 1.0
Logd 0.915
Compound Name (1R,2R,4R,8S,9R,11R,13R,19R)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
Prediction Hob Swissadme 0.0
Exact Mass 376.152
Formal Charge 0.0
Monoisotopic Mass 376.152
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 376.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.5470110000000001
Inchi InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13?,14-,16+,17-,18?,19+,20+/m1/s1
Smiles CC(C)C12[C@@H]([C@]34[C@H](O3)C[C@@H]5C6=C([C@@H](C[C@]5([C@@]47[C@@H](C1O2)O7)C)O)C(=O)OC6)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

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