methyl (1S,15S,17S,18S)-17-ethyl-6-methoxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 156013151
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| Compound Synonyms | CHEMBL4639179 |
|---|---|
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,15S,17S,18S)-17-ethyl-6-methoxy-14-(2-oxopropyl)-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 | 3.2 |
| Molecular Formula | C25H32N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNWCAXPQWZXTPP-QIYRCOQDSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.681 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.872 |
| Compound Name | methyl (1S,15S,17S,18S)-17-ethyl-6-methoxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.236 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.32589290967742 |
| Inchi | InChI=1S/C25H32N2O4/c1-5-15-11-16-13-25(24(29)31-4)22-19(18-7-6-17(30-3)12-20(18)26-22)8-9-27(23(15)25)21(16)10-14(2)28/h6-7,12,15-16,21,23,26H,5,8-11,13H2,1-4H3/t15-,16-,21?,23-,25+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2CC(=O)C)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 Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients