methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate
PubChem CID: 163021083
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| Topological Polar Surface Area | 89.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H24N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WDGIAEBXIRAMKS-PDFOBUJOSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.415 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.423 |
| Compound Name | methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.867040400000001 |
| Inchi | InChI=1S/C22H24N2O6/c1-5-9-10-6-13-19-22(16(10)20(25)29-4,17-18(9)24(13)30-21(17)26)11-7-14(27-2)15(28-3)8-12(11)23-19/h5,7-8,10,13,16-18,21,26H,6H2,1-4H3/b9-5-/t10-,13-,16-,17-,18+,21+,22-/m0/s1 |
| Smiles | C/C=C\1/[C@@H]2C[C@H]3C4=NC5=CC(=C(C=C5[C@]4([C@@H]2C(=O)OC)[C@H]6[C@@H]1N3O[C@H]6O)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients