methyl (1S,4S,12R,13R,16R,19S)-19-hydroxy-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: 163010830
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,4S,12R,13R,16R,19S)-19-hydroxy-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 | 1.0 |
| Molecular Formula | C22H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDLXHJKOGWFHQV-FQSXBRHISA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.114 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.519 |
| Compound Name | methyl (1S,4S,12R,13R,16R,19S)-19-hydroxy-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 | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8766492482758625 |
| Inchi | InChI=1S/C22H26N2O5/c1-28-15-5-3-4-12-17(15)23-21(19(27)29-2)8-7-20-10-14(25)13-11-24(9-6-16(20)26)18(20)22(12,13)21/h3-5,13,16,18,23,26H,6-11H2,1-2H3/t13-,16+,18+,20-,21-,22+/m1/s1 |
| Smiles | COC1=CC=CC2=C1N[C@@]3([C@]24[C@@H]5CN6[C@H]4[C@](CC3)(CC5=O)[C@H](CC6)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