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Coronarian

PubChem CID: 441560

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Compound Synonyms Coronarian, alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate), [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate, 63505-68-0, C08474, [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate, AC1L9BBJ, ((2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl)methyl 3-nitropropanoate, ((2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl)methyl 3-nitropropanoate, ((2S,3S,4S,5S,6S)-3,4,6-Trihydroxy-5-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid, [(2S,3S,4S,5S,6S)-3,4,6-Trihydroxy-5-[(3-nitropropanoyl)oxy]oxan-2-yl]methyl 3-nitropropanoic acid, CHEBI:3886, NS00094099, Q27106229
Topological Polar Surface Area 214.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 529.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
Prediction Hob 1.0
Xlogp -2.5
Molecular Formula C12H18N2O12
Prediction Swissadme 0.0
Inchi Key VDUXCWJUZIOGJA-JPXBYFMYSA-N
Fcsp3 0.8333333333333334
Logs -3.046
Rotatable Bond Count 9.0
Logd 2.003
Compound Name Coronarian
Prediction Hob Swissadme 0.0
Exact Mass 382.086
Formal Charge 0.0
Monoisotopic Mass 382.086
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 382.28
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol 0.1034763999999988
Inchi InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1
Smiles C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0