methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate
PubChem CID: 10602167
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| Compound Synonyms | CHEMBL509454 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C16H19Br2N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRCHFTPWKYEDNH-XJKSGUPXSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.158 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.39 |
| Compound Name | methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.957 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.959 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 525.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.61533 |
| Inchi | InChI=1S/C16H19Br2N3O7/c1-26-12-9(17)5-16(13(23)11(12)18)6-10(21-28-16)14(24)19-4-3-8(22)7-20-15(25)27-2/h5,13,23H,3-4,6-7H2,1-2H3,(H,19,24)(H,20,25)/t13-,16+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCC(=O)CNC(=O)OC)C=C1Br)O)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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