Isovoacangine
PubChem CID: 44393473
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| Compound Synonyms | Isovoacangine, CHEMBL360427, NSC195198, NSC-195198 |
|---|---|
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H28N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPUHKQMDWMVBRI-RUGRQLENSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.749 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.037 |
| Compound Name | Isovoacangine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.318524066666667 |
| Inchi | InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients