7,15,16,17-Tetramethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one
PubChem CID: 162885501
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,15,16,17-tetramethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMVWGBPQFBTAOW-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -5.376 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.759 |
| Compound Name | 7,15,16,17-Tetramethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 395.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.495651262068966 |
| Inchi | InChI=1S/C21H17NO7/c1-24-11-7-10-13-12-9(17(25-2)21-20(13)28-8-29-21)5-6-22-15(12)16(23)14(10)19(27-4)18(11)26-3/h5-7H,8H2,1-4H3 |
| Smiles | COC1=C(C(=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients