methyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4-carboxylate
PubChem CID: 163032605
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DURZPTVMWVJYBB-TVTJTFRUSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.848 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.187 |
| Compound Name | methyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4003234285714288 |
| Inchi | InChI=1S/C22H26N2O4/c1-27-16-6-3-5-13-17(16)23-21(19(26)28-2)9-8-20-7-4-10-24-12-14(15(25)11-20)22(13,21)18(20)24/h3,5-6,14,18,23H,4,7-12H2,1-2H3/t14-,18+,20-,21-,22+/m1/s1 |
| Smiles | COC1=CC=CC2=C1N[C@@]3([C@]24[C@@H]5CN6[C@H]4[C@](CCC6)(CC3)CC5=O)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients