Alstiphyllanine H
PubChem CID: 46229074
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| Compound Synonyms | Alstiphyllanine H, methyl (1R,9S,10S,12S,13Z,16S,17S)-13-ethylidene-18-hydroxy-8-methyl-15-oxido-8-aza-15-azoniahexacyclo(14.2.1.01,9.02,7.010,15.012,17)nonadeca-2,4,6-triene-17-carboxylate, methyl (1R,9S,10S,12S,13Z,16S,17S)-13-ethylidene-18-hydroxy-8-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate, CHEMBL602147 |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,10S,12S,13Z,16S,17S)-13-ethylidene-18-hydroxy-8-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTFVLFGRXGBQCC-QFGVLRAYSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.881 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.742 |
| Compound Name | Alstiphyllanine H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2584234285714295 |
| Inchi | InChI=1S/C22H26N2O4/c1-4-12-11-24(27)16-9-14(12)22(20(26)28-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4+/t14-,16-,17-,18+,19?,21+,22-,24?/m0/s1 |
| Smiles | C/C=C/1\C[N+]2([C@H]3C[C@@H]1[C@@]4([C@@H]2C[C@@]5([C@@H]3N(C6=CC=CC=C65)C)C4O)C(=O)OC)[O-] |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients