methyl (13E,14S,16S,18S)-13-ethylidene-9-oxo-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
PubChem CID: 118715161
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| Compound Synonyms | CHEMBL3338239 |
|---|---|
| Topological Polar Surface Area | 51.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (13E,14S,16S,18S)-13-ethylidene-9-oxo-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H20N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HRMWXBDXMIISES-LRTFYCIKSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.762 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.251 |
| Compound Name | methyl (13E,14S,16S,18S)-13-ethylidene-9-oxo-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3200242000000006 |
| Inchi | InChI=1S/C20H20N2O3/c1-3-11-9-21-10-16(23)17-12-6-4-5-7-14(12)22-18(20(24)25-2)13(11)8-15(21)19(17)22/h3-7,13,15,18H,8-10H2,1-2H3/b11-3-/t13-,15-,18-/m0/s1 |
| Smiles | C/C=C\1/CN2CC(=O)C3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C53)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients