methyl (1S,3R,11R,19R,20R,24S)-5-oxo-8,18-diazaheptacyclo[17.2.2.11,8.03,7.011,19.012,17.011,24]tetracosa-6,12,14,16-tetraene-20-carboxylate
PubChem CID: 127030264
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| Compound Synonyms | CHEMBL3780749 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,3R,11R,19R,20R,24S)-5-oxo-8,18-diazaheptacyclo[17.2.2.11,8.03,7.011,19.012,17.011,24]tetracosa-6,12,14,16-tetraene-20-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTHPPEQHFYGPNL-SUBFXKONSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.517 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.33 |
| Compound Name | methyl (1S,3R,11R,19R,20R,24S)-5-oxo-8,18-diazaheptacyclo[17.2.2.11,8.03,7.011,19.012,17.011,24]tetracosa-6,12,14,16-tetraene-20-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8507980482758626 |
| Inchi | InChI=1S/C24H26N2O3/c1-29-20(28)17-13-22-6-7-24(17)23(16-4-2-3-5-18(16)25-24)8-9-26(21(22)23)19-11-15(27)10-14(19)12-22/h2-5,11,14,17,21,25H,6-10,12-13H2,1H3/t14-,17-,21-,22-,23+,24+/m0/s1 |
| Smiles | COC(=O)[C@@H]1C[C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)C6=CC(=O)C[C@H]6C3)C7=CC=CC=C7N4 |
| 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