(1S,7S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,12-dien-4-one
PubChem CID: 163018600
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,7S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,12-dien-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C16H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CSWCMJGHMIGDOH-FFSVYQOJSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.187 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.91 |
| Compound Name | (1S,7S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,12-dien-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7709575999999998 |
| Inchi | InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h5,8,11,13H,2-4,6-7,9-10H2,1H3/t11-,13+,16+/m1/s1 |
| Smiles | CO[C@H]1CCC2=CCN3[C@]2(C1)C4=CC(=O)OC[C@H]4CC3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Berteroana (Plant) Rel Props:Source_db:cmaup_ingredients