methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate
PubChem CID: 127030472
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| Compound Synonyms | CHEMBL3781307 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPKZPYKXSWFRKN-XXGVUKKKSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -0.999 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.923 |
| Compound Name | methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.527603444444445 |
| Inchi | InChI=1S/C22H24N2O3/c1-27-18(26)16-11-20-6-7-22(16)21(15-4-2-3-5-17(15)23-22)8-9-24(19(20)21)12-14(10-20)13-25/h2-5,12-13,16,19,23H,6-11H2,1H3/t16-,19-,20-,21+,22+/m0/s1 |
| Smiles | COC(=O)[C@@H]1C[C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)C=C(C3)C=O)C6=CC=CC=C6N4 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients