[(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] 3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5321750
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] 3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C37H49NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLDJHRMLCGGPCX-JXEGTLODSA-N |
| Fcsp3 | 0.6486486486486487 |
| Logs | -4.931 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.195 |
| Compound Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] 3-(dimethylamino)-3-phenylpropanoate |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.779209485106385 |
| Inchi | InChI=1S/C37H49NO9/c1-20-28(42)18-26-31(44-22(3)39)37-21(2)29(47-30(43)19-27(38(9)10)25-14-12-11-13-15-25)16-17-35(37,8)32(45-23(4)40)33(46-24(5)41)36(20,37)34(26,6)7/h11-15,20,26-27,29,31-33H,2,16-19H2,1,3-10H3/t20-,26+,27?,29+,31-,32+,33+,35+,36?,37?/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients