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(1S,2R,3R,5R,8R,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

PubChem CID: 46173925

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Compound Synonyms ISOCOLUMBIN, 471-54-5, CHEBI:81144, DTXSID401099705, HY-N3050, AKOS040760157, CS-0022977, C17508, Q27155101, (1R,4S,4aS,6aR,9R,10aR,10bR)-9-(3-Furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-1,4-etheno-3H,7H-benzo[1,2-c:3,4-ca(2)]dipyran-3,7-dione
Topological Polar Surface Area 86.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 702.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (1S,2R,3R,5R,8R,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
Prediction Hob 1.0
Xlogp 2.2
Molecular Formula C20H22O6
Prediction Swissadme 1.0
Inchi Key AALLCALQGXXWNA-VBFYFJBNSA-N
Fcsp3 0.6
Logs -3.951
Rotatable Bond Count 1.0
Logd 4.282
Compound Name (1S,2R,3R,5R,8R,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
Prediction Hob Swissadme 1.0
Exact Mass 358.142
Formal Charge 0.0
Monoisotopic Mass 358.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 358.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -3.4991256923076928
Inchi InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14+,15+,18-,19-,20+/m0/s1
Smiles C[C@]12CC[C@H]3C(=O)O[C@H](C[C@@]3([C@H]1[C@@H]4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5
Nring 4.0
Defined Bond Stereocenter Count 0.0

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