(5S,6R)-N-[(Z)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID: 23427561
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| Compound Synonyms | CHEMBL517447, (5S,6R)-N-[(Z)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,6R)-N-[(Z)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H17Br2N5O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPBHRSIJJYCYKG-PDUXPGBHSA-N |
| Fcsp3 | 0.3125 |
| Logs | -2.888 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.872 |
| Compound Name | (5S,6R)-N-[(Z)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.963 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.965 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 503.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.557373237037038 |
| Inchi | InChI=1S/C16H17Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h2-3,5,7,13,24H,4,6H2,1H3,(H,20,25)(H3,19,21,22)/b3-2-/t13-,16+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NC/C=C\C3=CN=C(N3)N)C=C1Br)O)Br |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hybanthus Enneaspermus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all