(1R,6S,7S,12R,13S,19R,20S,21S,22R,28S)-2,11-dioxa-18,23-diazanonacyclo[20.6.1.112,19.01,5.06,21.07,20.08,12.013,18.023,28]triaconta-4,8-diene-3,10-dione
PubChem CID: 102110859
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,6S,7S,12R,13S,19R,20S,21S,22R,28S)-2,11-dioxa-18,23-diazanonacyclo[20.6.1.112,19.01,5.06,21.07,20.08,12.013,18.023,28]triaconta-4,8-diene-3,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C26H30N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVUJULGIOINVNJ-ZXGBZNCISA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.273 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.676 |
| Compound Name | (1R,6S,7S,12R,13S,19R,20S,21S,22R,28S)-2,11-dioxa-18,23-diazanonacyclo[20.6.1.112,19.01,5.06,21.07,20.08,12.013,18.023,28]triaconta-4,8-diene-3,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.221 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3279232000000016 |
| Inchi | InChI=1S/C26H30N2O4/c29-19-9-13-21-22-14-10-20(30)32-26(14)12-16(28-8-4-2-6-18(26)28)24(22)23(21)15-11-25(13,31-19)17-5-1-3-7-27(15)17/h9-10,15-18,21-24H,1-8,11-12H2/t15-,16-,17+,18+,21+,22+,23+,24+,25-,26-/m1/s1 |
| Smiles | C1CCN2[C@@H](C1)[C@@]34C[C@@H]2[C@@H]5[C@H]6[C@H]7C[C@]8([C@H]9N7CCCC9)C(=CC(=O)O8)[C@H]6[C@@H]5C3=CC(=O)O4 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients