Alstiphyllanine A
PubChem CID: 45268837
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| Compound Synonyms | Alstiphyllanine A, methyl (1R,9S,10S,12S,13Z,16S,17R,18S)-18-acetyloxy-13-ethylidene-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,17R,18S)-18-acetyloxy-13-ethylidene-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, CHEMBL564606, 1124378-30-8 |
|---|---|
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,9S,10S,12S,13Z,16S,17R,18S)-18-acetyloxy-13-ethylidene-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 | 1.6 |
| Molecular Formula | C24H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJZSPOANDHXTKX-NLRBGIHJSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.495 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.872 |
| Compound Name | Alstiphyllanine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3339072064516135 |
| Inchi | InChI=1S/C24H28N2O5/c1-5-14-12-26(29)18-10-16(14)24(22(28)30-4)19(26)11-23(21(24)31-13(2)27)15-8-6-7-9-17(15)25(3)20(18)23/h5-9,16,18-21H,10-12H2,1-4H3/b14-5+/t16-,18-,19-,20+,21-,23+,24+,26?/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)[C@@H]4OC(=O)C)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