[(2S,13S,15R,16R,19S,20R,21R)-11,19-dimethyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-yl] acetate
PubChem CID: 118715149
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| Compound Synonyms | CHEMBL3338227 |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,13S,15R,16R,19S,20R,21R)-11,19-dimethyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIVGFWXFJATDQP-GZDNATGCSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.46 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.291 |
| Compound Name | [(2S,13S,15R,16R,19S,20R,21R)-11,19-dimethyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9907248666666666 |
| Inchi | InChI=1S/C22H26N2O3/c1-11-20-14-8-19-21-15(13-6-4-5-7-17(13)23(21)3)9-18(16(14)10-26-11)24(19)22(20)27-12(2)25/h4-7,11,14,16,18-20,22H,8-10H2,1-3H3/t11-,14+,16+,18-,19-,20-,22+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H]3C[C@H]4C5=C(C[C@@H]([C@@H]3CO1)N4[C@@H]2OC(=O)C)C6=CC=CC=C6N5C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients