(1R,4S,12R,13S,16S)-7-methoxy-5-methoxycarbonyl-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4-carboxylic acid
PubChem CID: 145984857
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| Compound Synonyms | CHEMBL4250370 |
|---|---|
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,12R,13S,16S)-7-methoxy-5-methoxycarbonyl-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C23H26N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYMUTCRYSHBLAO-FWNJRAMBSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.715 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.756 |
| Compound Name | (1R,4S,12R,13S,16S)-7-methoxy-5-methoxycarbonyl-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8089336064516144 |
| Inchi | InChI=1S/C23H26N2O6/c1-30-16-6-3-5-13-17(16)25(20(29)31-2)22(19(27)28)9-8-21-7-4-10-24-12-14(15(26)11-21)23(13,22)18(21)24/h3,5-6,14,18H,4,7-12H2,1-2H3,(H,27,28)/t14-,18-,21+,22+,23-/m0/s1 |
| Smiles | COC1=CC=CC2=C1N([C@@]3([C@]24[C@H]5CN6[C@H]4[C@](CCC6)(CC3)CC5=O)C(=O)O)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients