(1S,6R,7R,10R,13S,14S,19R)-10-[(6S,7aS)-6-hydroxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]-2,12-dioxa-11,15-diazahexacyclo[12.5.1.01,5.06,13.07,11.015,19]icos-4-en-3-one
PubChem CID: 53483350
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,6R,7R,10R,13S,14S,19R)-10-[(6S,7aS)-6-hydroxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]-2,12-dioxa-11,15-diazahexacyclo[12.5.1.01,5.06,13.07,11.015,19]icos-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C24H26N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYWKMAFWURYJGH-PWOWZCDXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.835 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.12 |
| Compound Name | (1S,6R,7R,10R,13S,14S,19R)-10-[(6S,7aS)-6-hydroxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]-2,12-dioxa-11,15-diazahexacyclo[12.5.1.01,5.06,13.07,11.015,19]icos-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.179 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6563760000000007 |
| Inchi | InChI=1S/C24H26N2O6/c27-13-4-3-12-8-19(28)30-23(12,10-13)18-6-5-15-21-14-9-20(29)31-24(14)11-16(22(21)32-26(15)18)25-7-1-2-17(24)25/h3-4,8-9,13,15-18,21-22,27H,1-2,5-7,10-11H2/t13-,15-,16+,17-,18-,21-,22-,23+,24+/m1/s1 |
| Smiles | C1C[C@@H]2[C@]34C[C@H](N2C1)[C@@H]5[C@H](C3=CC(=O)O4)[C@H]6CC[C@@H](N6O5)[C@]78C[C@@H](C=CC7=CC(=O)O8)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients