methyl (1R,3R,4R,10S,14R,16Z,18R)-18-(hydroxymethyl)-14-methyl-15,19-dioxo-12-azapentacyclo[10.6.1.11,4.010,18.07,20]icosa-7(20),16-diene-3-carboxylate
PubChem CID: 73356413
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| Compound Synonyms | CHEMBL2375160 |
|---|---|
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,3R,4R,10S,14R,16Z,18R)-18-(hydroxymethyl)-14-methyl-15,19-dioxo-12-azapentacyclo[10.6.1.11,4.010,18.07,20]icosa-7(20),16-diene-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C23H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFHHOCAMBXRKGP-PIHZIMBRSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -3.766 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.876 |
| Compound Name | methyl (1R,3R,4R,10S,14R,16Z,18R)-18-(hydroxymethyl)-14-methyl-15,19-dioxo-12-azapentacyclo[10.6.1.11,4.010,18.07,20]icosa-7(20),16-diene-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4212194000000005 |
| Inchi | InChI=1S/C23H29NO5/c1-13-10-24-11-15-5-3-14-4-6-16-17(20(27)29-2)9-23(19(14)16,21(24)28)22(15,12-25)8-7-18(13)26/h7-8,13,15-17,25H,3-6,9-12H2,1-2H3/b8-7-/t13-,15-,16-,17-,22-,23+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]5(C2=O)[C@]3(/C=C\C1=O)CO)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients