[(1S,3R,4S,6R,7S,8R,13R,16S,17S,20R)-16-benzamido-7-[(1R)-1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icos-10-en-6-yl] acetate
PubChem CID: 162981485
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4S,6R,7S,8R,13R,16S,17S,20R)-16-benzamido-7-[(1R)-1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icos-10-en-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C35H50N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXLGMGRGCDFDRC-HLAUOVNOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.099 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.743 |
| Compound Name | [(1S,3R,4S,6R,7S,8R,13R,16S,17S,20R)-16-benzamido-7-[(1R)-1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icos-10-en-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.372 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 578.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.218937085714286 |
| Inchi | InChI=1S/C35H50N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-13,21,25-30,40H,14-20H2,1-7H3,(H,36,39)/t21-,25-,26+,27-,28+,29+,30+,32-,33-,34+,35-/m1/s1 |
| Smiles | C[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2C[C@H]4[C@H]5[C@](CO4)([C@H](CC[C@]5(C3)O)NC(=O)C6=CC=CC=C6)C)C)C)OC(=O)C)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nagarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients