Taxine Ii
PubChem CID: 21575025
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| Compound Synonyms | taxine II, ((1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) (3R)-3-(dimethylamino)-3-phenylpropanoate, [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate, CHEMBL445025, NS00093886, 110042-00-7 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C37H49NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJARNTWLSVMUJF-HHNKTFFCSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -4.775 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.38 |
| Compound Name | Taxine Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 651.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 651.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 651.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.634309485106385 |
| Inchi | InChI=1S/C37H49NO9/c1-20-28(42)18-26-33(44-22(3)39)32-21(2)29(47-30(43)19-27(38(9)10)25-14-12-11-13-15-25)16-17-37(32,8)35(46-24(5)41)34(45-23(4)40)31(20)36(26,6)7/h11-15,26-27,29,32-35H,2,16-19H2,1,3-10H3/t26-,27+,29-,32-,33+,34+,35-,37+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients