Dimethyl 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylate
PubChem CID: 6712907
Connections displayed (default: 10).
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| Compound Synonyms | NCI60_041046 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylate |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 4.6 |
| Molecular Formula | C24H18N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVWALMHWUOWPPA-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -6.449 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.576 |
| Compound Name | Dimethyl 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.127 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.766191600000001 |
| Inchi | InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3 |
| Smiles | COC(=O)C1=C2C(=CC(=C3C(=C1)C4=CC=CC=C4N3)C(=O)OC)C5=CC=CC=C5N2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients