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3-[(1R,2S,4R,5S,6R,9S,10R,13S,15S)-4,9-dihydroxy-15-methoxy-5-methyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2H-furan-5-one

PubChem CID: 163020300

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Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 810.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 3-[(1R,2S,4R,5S,6R,9S,10R,13S,15S)-4,9-dihydroxy-15-methoxy-5-methyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C24H34O6
Prediction Swissadme 1.0
Inchi Key GFPPTQYNSHRMQH-IMVRBGBTSA-N
Fcsp3 0.875
Logs -3.852
Rotatable Bond Count 2.0
Logd 2.254
Compound Name 3-[(1R,2S,4R,5S,6R,9S,10R,13S,15S)-4,9-dihydroxy-15-methoxy-5-methyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 418.236
Formal Charge 0.0
Monoisotopic Mass 418.236
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 418.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.7060860000000004
Inchi InChI=1S/C24H34O6/c1-21-16(14-9-20(26)29-12-14)5-6-24(21,27)17-4-3-15-11-23(28-2)8-7-22(15,13-30-23)18(17)10-19(21)25/h9,15-19,25,27H,3-8,10-13H2,1-2H3/t15-,16+,17+,18-,19+,21-,22+,23-,24-/m0/s1
Smiles C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@H]4C[C@@]5(CC[C@@]4([C@H]3C[C@H]2O)CO5)OC)O)C6=CC(=O)OC6
Nring 7.0
Defined Bond Stereocenter Count 0.0

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