10-O-Methyljerantinine A
PubChem CID: 25112287
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| Compound Synonyms | 10-O-Methyljerantinine A, methyl (1R,12R,19S)-12-ethyl-4,5-dimethoxy-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,9,13-pentaene-10-carboxylate, methyl (1R,12R,19S)-12-ethyl-4,5-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate, CHEMBL499341 |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12R,19S)-12-ethyl-4,5-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYSSJRZIVJUXLG-VABKMULXSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.91 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.154 |
| Compound Name | 10-O-Methyljerantinine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.212922848275864 |
| Inchi | InChI=1S/C23H28N2O4/c1-5-22-7-6-9-25-10-8-23(21(22)25)15-11-17(27-2)18(28-3)12-16(15)24-19(23)14(13-22)20(26)29-4/h6-7,11-12,21,24H,5,8-10,13H2,1-4H3/t21-,22-,23-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC(=C(C=C5N3)OC)OC)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients