methyl (12R,13S,15S,17S)-13-[(1S)-1-hydroxyethyl]-4-methoxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
PubChem CID: 90680624
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| Compound Synonyms | CHEMBL3286763 |
|---|---|
| Topological Polar Surface Area | 72.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (12R,13S,15S,17S)-13-[(1S)-1-hydroxyethyl]-4-methoxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRNYDROIKQEMOH-YPQVPPDESA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.746 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.764 |
| Compound Name | methyl (12R,13S,15S,17S)-13-[(1S)-1-hydroxyethyl]-4-methoxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3190083428571437 |
| Inchi | InChI=1S/C22H28N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19(17)23-7-6-16-15-5-4-14(27-2)9-18(15)24(11-13)20(16)22/h4-5,9,12-13,17,19,23,25H,6-8,10-11H2,1-3H3/t12-,13-,17+,19+,22-/m0/s1 |
| Smiles | C[C@@H]([C@H]1C[C@H]2C[C@@]3([C@@H]1NCCC4=C3N(C2)C5=C4C=CC(=C5)OC)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