(5R,6S)-N-[3-[4-[(1R)-2-acetamido-1-hydroxyethyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID: 163021494
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6S)-N-[3-[4-[(1R)-2-acetamido-1-hydroxyethyl]-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H25Br4N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGLJDQYUOYCSPY-LXBDKUERSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.762 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.628 |
| Compound Name | (5R,6S)-N-[3-[4-[(1R)-2-acetamido-1-hydroxyethyl]-2,6-dibromophenoxy]propyl]-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 | 774.838 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.843 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 775.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.601914600000002 |
| Inchi | InChI=1S/C23H25Br4N3O7/c1-11(31)29-10-17(32)12-6-13(24)19(14(25)7-12)36-5-3-4-28-22(34)16-9-23(37-30-16)8-15(26)20(35-2)18(27)21(23)33/h6-8,17,21,32-33H,3-5,9-10H2,1-2H3,(H,28,34)(H,29,31)/t17-,21+,23-/m0/s1 |
| Smiles | CC(=O)NC[C@@H](C1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NO[C@]3(C2)C=C(C(=C([C@H]3O)Br)OC)Br)Br)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients