(5S,6R)-7,9-dibromo-N-[4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID: 162970742
Connections displayed (default: 10).
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R)-7,9-dibromo-N-[4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C25H28Br4N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXXZXTFOPHJWJG-WIHVIGOGSA-N |
| Fcsp3 | 0.52 |
| Logs | -4.381 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.931 |
| Compound Name | (5S,6R)-7,9-dibromo-N-[4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 815.865 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 811.869 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 816.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.753643200000002 |
| Inchi | InChI=1S/C25H28Br4N4O7/c1-38-18-12(26)7-24(20(34)16(18)28)9-14(32-11-24)22(36)30-5-3-4-6-31-23(37)15-10-25(40-33-15)8-13(27)19(39-2)17(29)21(25)35/h7-8,20-21,34-35H,3-6,9-11H2,1-2H3,(H,30,36)(H,31,37)/t20-,21-,24-,25+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NC2)C(=O)NCCCCNC(=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