1-[(1S,12S,13R,18R)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone
PubChem CID: 10451543
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1S,12S,13R,18R)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | True |
| Molecular Formula | C22H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XFPCHWBAIJUKFN-MTOHEIAKSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.19 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.699 |
| Compound Name | 1-[(1S,12S,13R,18R)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.574924866666667 |
| Inchi | InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21-/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3C4=C(C[C@@H]2N3C)C5=C(N4C)C=C(C=C5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients