Alstoyunine D
PubChem CID: 46882337
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| Compound Synonyms | alstoyunine D, (1R,10S,13R,14S,16S)-18-acetyloxy-14-methyl-8,15-dioxido-8,15-diazoniahexacyclo(14.2.1.01,9.02,7.010,15.012,17)nonadeca-2,4,6,8-tetraene-13-carboxylic acid, (1R,10S,13R,14S,16S)-18-acetyloxy-14-methyl-8,15-dioxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid, CHEMBL1079303, 1188932-14-0 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,10S,13R,14S,16S)-18-acetyloxy-14-methyl-8,15-dioxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H22N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BZASEFCQVJQJFJ-HITNXXIISA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.588 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.072 |
| Compound Name | Alstoyunine D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.148 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6369764482758633 |
| Inchi | InChI=1S/C21H22N2O6/c1-9-16(20(25)26)11-7-14-18-21(12-5-3-4-6-13(12)22(18)27)8-15(23(9,14)28)17(11)19(21)29-10(2)24/h3-6,9,11,14-17,19H,7-8H2,1-2H3,(H,25,26)/t9-,11?,14-,15-,16-,17?,19?,21+,23?/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)[O-])OC(=O)C)[O-])C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients