methyl (1R,10R,12S,20R)-12-ethyl-5-methoxy-13-oxo-14-oxa-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2(7),3,5,8-tetraene-10-carboxylate
PubChem CID: 90680621
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| Compound Synonyms | CHEMBL3286760 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,10R,12S,20R)-12-ethyl-5-methoxy-13-oxo-14-oxa-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2(7),3,5,8-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYQOBPCMGRGFKT-DRYCXKJXSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.247 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.938 |
| Compound Name | methyl (1R,10R,12S,20R)-12-ethyl-5-methoxy-13-oxo-14-oxa-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2(7),3,5,8-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4217492482758627 |
| Inchi | InChI=1S/C22H26N2O5/c1-4-21-12-14(18(25)28-3)17-22(15-6-5-13(27-2)11-16(15)23-17)7-8-24(19(21)22)9-10-29-20(21)26/h5-6,11,14,19H,4,7-10,12H2,1-3H3/t14-,19+,21+,22+/m1/s1 |
| Smiles | CC[C@]12C[C@H](C3=NC4=C([C@]35[C@H]1N(CC5)CCOC2=O)C=CC(=C4)OC)C(=O)OC |
| 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