methyl (12R,13S,15S,17S)-13-[(1S)-1-hydroxyethyl]-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
PubChem CID: 90680626
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| Compound Synonyms | CHEMBL3286765 |
|---|---|
| Topological Polar Surface Area | 63.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (12R,13S,15S,17S)-13-[(1S)-1-hydroxyethyl]-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | REAFSSIVDFHTII-QOZBJIGCSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.609 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.662 |
| Compound Name | methyl (12R,13S,15S,17S)-13-[(1S)-1-hydroxyethyl]-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.236043846153847 |
| Inchi | InChI=1S/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18(16)22-8-7-15-14-5-3-4-6-17(14)23(11-13)19(15)21/h3-6,12-13,16,18,22,24H,7-11H2,1-2H3/t12-,13-,16+,18+,21-/m0/s1 |
| Smiles | C[C@@H]([C@H]1C[C@H]2C[C@@]3([C@@H]1NCCC4=C3N(C2)C5=CC=CC=C45)C(=O)OC)O |
| 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