(5S,6R)-7,9-dibromo-N-[5-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID: 162930261
Connections displayed (default: 10).
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R)-7,9-dibromo-N-[5-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C26H30Br4N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHWQPNKVVRJEHM-LIOHBJMPSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.404 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.238 |
| Compound Name | (5S,6R)-7,9-dibromo-N-[5-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 829.881 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 825.885 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 830.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.995110600000003 |
| Inchi | InChI=1S/C26H30Br4N4O7/c1-39-19-13(27)8-25(21(35)17(19)29)10-15(33-12-25)23(37)31-6-4-3-5-7-32-24(38)16-11-26(41-34-16)9-14(28)20(40-2)18(30)22(26)36/h8-9,21-22,35-36H,3-7,10-12H2,1-2H3,(H,31,37)(H,32,38)/t21-,22-,25-,26+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NC2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(C(=C([C@@H]4O)Br)OC)Br)C=C1Br)O)Br |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients