(5S,6R,7R)-7,9-dibromo-N-[(2R)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6R,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carboxamide
PubChem CID: 162999667
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5S,6R,7R)-7,9-dibromo-N-[(2R)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6R,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H26Br6N4O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFXBKEVRDPAWHM-STSTUSPDSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.584 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.515 |
| Compound Name | (5S,6R,7R)-7,9-dibromo-N-[(2R)-3-[2,6-dibromo-4-[(1R)-2-[[(5S,6R,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1085.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1079.67 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 1086.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.218001600000001 |
| Inchi | InChI=1S/C29H26Br6N4O11/c30-12-1-10(18(41)8-37-27(47)17-6-29(50-39-17)4-15(33)22(43)20(35)25(29)45)2-13(31)23(12)48-9-11(40)7-36-26(46)16-5-28(49-38-16)3-14(32)21(42)19(34)24(28)44/h1-4,11,18-20,24-25,40-41,44-45H,5-9H2,(H,36,46)(H,37,47)/t11-,18+,19+,20+,24+,25+,28-,29-/m1/s1 |
| Smiles | C1C(=NO[C@]12C=C(C(=O)[C@@H]([C@@H]2O)Br)Br)C(=O)NC[C@H](COC3=C(C=C(C=C3Br)[C@H](CNC(=O)C4=NO[C@@]5(C4)C=C(C(=O)[C@@H]([C@@H]5O)Br)Br)O)Br)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monochaetum Vulcanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Ovatum (Plant) Rel Props:Source_db:cmaup_ingredients