13-Methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1,3,8,10,12(23),16,18(22)-heptaene-14,15-dione
PubChem CID: 163005818
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1,3,8,10,12(23),16,18(22)-heptaene-14,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H11NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKCPDBGRLKSGAI-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -2.638 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.232 |
| Compound Name | 13-Methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1,3,8,10,12(23),16,18(22)-heptaene-14,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 349.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.059 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 349.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.313009138461539 |
| Inchi | InChI=1S/C19H11NO6/c1-20-11-2-8-3-12-13(24-6-23-12)4-9(8)16-15(11)10(17(21)19(20)22)5-14-18(16)26-7-25-14/h2-5H,6-7H2,1H3 |
| Smiles | CN1C2=C3C(=CC4=C(C3=C5C=C6C(=CC5=C2)OCO6)OCO4)C(=O)C1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anaxagorea Luzonensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Croton Regelianus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Erythrina Chiriquensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lathyrus Aphaca (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phelipanche Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phoradendron Reichenbachianum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients