methyl (1S,9S,10S,12R,13E,16R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
PubChem CID: 122179180
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| Compound Synonyms | CHEMBL3581899 |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,9S,10S,12R,13E,16R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C22H26N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PRBYEVQYZLEFMG-DSVRZAJDSA-N |
| Fcsp3 | 0.5909090909090909 |
| Rotatable Bond Count | 2.0 |
| Compound Name | methyl (1S,9S,10S,12R,13E,16R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 350.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6392336307692315 |
| Inchi | InChI=1S/C22H26N2O2/c1-4-13-11-24-17-9-15(13)22(20(25)26-3)12-21(10-18(22)24)14-7-5-6-8-16(14)23(2)19(17)21/h4-8,15,17-19H,9-12H2,1-3H3/b13-4-/t15-,17+,18-,19-,21-,22?/m1/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@H]1C4([C@H]2C[C@]5(C4)[C@@H]3N(C6=CC=CC=C56)C)C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients