(1R,10S,13R,14S,16S)-18-acetyloxy-8,14-dimethyl-15-oxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylate
PubChem CID: 118719271
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| Compound Synonyms | CHEMBL3351040 |
|---|---|
| Topological Polar Surface Area | 87.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,10S,13R,14S,16S)-18-acetyloxy-8,14-dimethyl-15-oxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H24N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVVOGBRCQSCYJN-QWWWVCEYSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.189 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.127 |
| Compound Name | (1R,10S,13R,14S,16S)-18-acetyloxy-8,14-dimethyl-15-oxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.169 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6264500482758626 |
| Inchi | InChI=1S/C22H24N2O5/c1-10-17(21(26)27)12-8-15-19-22(13-6-4-5-7-14(13)23(19)3)9-16(24(10,15)28)18(12)20(22)29-11(2)25/h4-7,10,12,15-18,20H,8-9H2,1-3H3/t10-,12?,15-,16-,17-,18?,20?,22+,24?/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2C[C@@H]3[N+]1([C@@H]4C2C([C@@]5(C4)C3=[N+](C6=CC=CC=C56)C)OC(=O)C)[O-])C(=O)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients