taxezopidine N
PubChem CID: 11285620
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| Compound Synonyms | taxezopidine N, [(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate, ((1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo(10.5.0.02,15.05,10)heptadecan-8-yl) (3R)-3-(dimethylamino)-3-phenylpropanoate, CHEMBL504857 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | PQJOHGQAPUPRJS-KDPJYAIESA-N |
| Fcsp3 | 0.6410256410256411 |
| Rotatable Bond Count | 14.0 |
| Heavy Atom Count | 53.0 |
| Compound Name | taxezopidine N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 741.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 741.336 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 741.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.7709257849056605 |
| Inchi | InChI=1S/C39H51NO13/c1-20-28(53-31(46)17-27(40(9)10)25-14-12-11-13-15-25)18-30(49-21(2)41)37(7)32(20)33(50-22(3)42)26-16-29(45)38(8)39(47,36(26,6)19-48-38)35(52-24(5)44)34(37)51-23(4)43/h11-15,26-28,30,32-35,47H,1,16-19H2,2-10H3/t26-,27+,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H51NO13 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients