methyl (1R,9R,15R,17R,20S)-13-oxo-2,12-diazahexacyclo[13.2.2.19,12.01,9.03,8.015,20]icosa-3,5,7-triene-17-carboxylate
PubChem CID: 127030263
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| Compound Synonyms | CHEMBL3781552 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,9R,15R,17R,20S)-13-oxo-2,12-diazahexacyclo[13.2.2.19,12.01,9.03,8.015,20]icosa-3,5,7-triene-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | APNXUVLTFIAEJM-NIOVVQFOSA-N |
| Fcsp3 | 0.6 |
| Logs | -7.146 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.033 |
| Compound Name | methyl (1R,9R,15R,17R,20S)-13-oxo-2,12-diazahexacyclo[13.2.2.19,12.01,9.03,8.015,20]icosa-3,5,7-triene-17-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0043234 |
| Inchi | InChI=1S/C20H22N2O3/c1-25-16(24)13-10-18-6-7-20(13)19(12-4-2-3-5-14(12)21-20)8-9-22(17(18)19)15(23)11-18/h2-5,13,17,21H,6-11H2,1H3/t13-,17-,18+,19+,20+/m0/s1 |
| Smiles | COC(=O)[C@@H]1C[C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)C(=O)C3)C6=CC=CC=C6N4 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients