taxezopidine M
PubChem CID: 44559231
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| Compound Synonyms | taxezopidine M, CHEMBL506198 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,5R,7S,10R,11R,12R,14R)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C37H49NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQESCWOGMSFPPK-VNVKSQSXSA-N |
| Fcsp3 | 0.6216216216216216 |
| Rotatable Bond Count | 12.0 |
| Compound Name | taxezopidine M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 667.336 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 667.336 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 667.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.874735200000001 |
| Inchi | InChI=1S/C37H49NO10/c1-20-28(48-29(42)17-27(38(8)9)25-13-11-10-12-14-25)15-16-35(6)30(20)32(45-22(3)39)26-18-37(43)21(2)31(36(26,7)19-44-37)33(46-23(4)40)34(35)47-24(5)41/h10-14,26-28,30,32-34,43H,1,15-19H2,2-9H3/t26-,27+,28-,30-,32+,33+,34-,35+,36+,37-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]4[C@]2(CO[C@]1(C4)O)C)OC(=O)C)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients