methyl (1R,4R,12R,13S,18S)-7-methoxy-15,17-dioxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6(11),7,9-triene-5-carboxylate
PubChem CID: 127030786
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| Compound Synonyms | CHEMBL3781517 |
|---|---|
| Topological Polar Surface Area | 76.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4R,12R,13S,18S)-7-methoxy-15,17-dioxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6(11),7,9-triene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C23H24N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHHMGCHTJIICBU-UXQYMPJASA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.796 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.153 |
| Compound Name | methyl (1R,4R,12R,13S,18S)-7-methoxy-15,17-dioxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6(11),7,9-triene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.169 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3682148000000014 |
| Inchi | InChI=1S/C23H24N2O5/c1-29-14-6-3-5-12-16(14)25(20(28)30-2)22-9-8-21-7-4-10-24-18(27)15(17(26)13(22)11-21)23(12,22)19(21)24/h3,5-6,13,15,19H,4,7-11H2,1-2H3/t13-,15?,19+,21-,22-,23+/m1/s1 |
| Smiles | COC1=CC=CC2=C1N([C@@]34[C@@]25[C@@H]6[C@]7(CCCN6C(=O)C5C(=O)[C@H]3C7)CC4)C(=O)OC |
| 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