methyl (1S,14R,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6-methoxy-14-(2-methoxy-2-oxoethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 156017395
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| Compound Synonyms | CHEMBL4642031 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,14R,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6-methoxy-14-(2-methoxy-2-oxoethyl)-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 | 2.3 |
| Molecular Formula | C25H32N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEWOSIIXMQWCPC-REVCLWEASA-N |
| Fcsp3 | 0.6 |
| Logs | -3.663 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.033 |
| Compound Name | methyl (1S,14R,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6-methoxy-14-(2-methoxy-2-oxoethyl)-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 | 456.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.226 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.834159981818182 |
| Inchi | InChI=1S/C25H32N2O6/c1-13(28)18-9-14-12-25(24(30)33-4)22-17(16-6-5-15(31-2)10-19(16)26-22)7-8-27(23(18)25)20(14)11-21(29)32-3/h5-6,10,13-14,18,20,23,26,28H,7-9,11-12H2,1-4H3/t13-,14+,18+,20+,23-,25+/m0/s1 |
| Smiles | C[C@@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N([C@@H]2CC(=O)OC)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC)O |
| 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