[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
PubChem CID: 21668952
Connections displayed (default: 10).
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| Topological Polar Surface Area | 266.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate |
| Prediction Hob | 1.0 |
| Xlogp | -2.2 |
| Molecular Formula | C15H21N3O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYHRQRFMWSVZDC-FYIZZCSQSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.693 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.155 |
| Compound Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.097 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 483.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.38210180000000205 |
| Inchi | InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-14(32-10(20)2-5-17(26)27)12(22)13(23)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13-,14-,15+/m1/s1 |
| Smiles | C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)OC(=O)CC[N+](=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Integer (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients