Jerantinine A Acetate
PubChem CID: 25058087
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| Compound Synonyms | Jerantinine A Acetate, methyl (1R,12R,19S)-4-acetyloxy-12-ethyl-5-methoxy-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)-4-acetyloxy-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate, CHEMBL499064, NSC783516, NSC-783516 |
|---|---|
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12R,19S)-4-acetyloxy-12-ethyl-5-methoxy-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 | 3.1 |
| Molecular Formula | C24H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IMCYDSFSAPKANT-HJOGWXRNSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.487 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.715 |
| Compound Name | Jerantinine A Acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.2 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.172107206451615 |
| Inchi | InChI=1S/C24H28N2O5/c1-5-23-7-6-9-26-10-8-24(22(23)26)16-11-19(31-14(2)27)18(29-3)12-17(16)25-20(24)15(13-23)21(28)30-4/h6-7,11-12,22,25H,5,8-10,13H2,1-4H3/t22-,23-,24-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC(=C(C=C5N3)OC)OC(=O)C)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