methyl (8R)-8-ethyl-6-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4,14,16,18-hexaene-5-carboxylate
PubChem CID: 10522789
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (8R)-8-ethyl-6-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4,14,16,18-hexaene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H20N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JPMVRCYAYSSAIH-NRFANRHFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.463 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.16 |
| Compound Name | methyl (8R)-8-ethyl-6-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4,14,16,18-hexaene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9182528666666676 |
| Inchi | InChI=1S/C21H20N2O4/c1-3-21-11-23-9-8-13-12-6-4-5-7-15(12)22-18(13)16(23)10-14(21)17(19(24)26-2)20(25)27-21/h4-7,10,22H,3,8-9,11H2,1-2H3/t21-/m0/s1 |
| Smiles | CC[C@]12CN3CCC4=C(C3=CC1=C(C(=O)O2)C(=O)OC)NC5=CC=CC=C45 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Lividula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Pannonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Knautia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mitragyna Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Penstemon Gentianoides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Picris Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients