(1R,2S,6S,15S)-11-(2-hydroxyethyl)-12-methoxycarbonyl-2,15-dimethyl-9-oxo-4-azoniapentacyclo[11.4.1.04,16.06,15.010,14]octadeca-4(16),10(14),11,13(18)-tetraen-18-olate
PubChem CID: 54720047
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,6S,15S)-11-(2-hydroxyethyl)-12-methoxycarbonyl-2,15-dimethyl-9-oxo-4-azoniapentacyclo[11.4.1.04,16.06,15.010,14]octadeca-4(16),10(14),11,13(18)-tetraen-18-olate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C23H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFDYGACLXCNDAT-LDZJFQBWSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -1.354 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.099 |
| Compound Name | (1R,2S,6S,15S)-11-(2-hydroxyethyl)-12-methoxycarbonyl-2,15-dimethyl-9-oxo-4-azoniapentacyclo[11.4.1.04,16.06,15.010,14]octadeca-4(16),10(14),11,13(18)-tetraen-18-olate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 397.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 397.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6779202000000013 |
| Inchi | InChI=1S/C23H27NO5/c1-11-9-24-10-12-4-5-15(26)17-13(6-7-25)18(22(28)29-3)19-20(17)23(12,2)16(24)8-14(11)21(19)27/h11-12,14,25H,4-10H2,1-3H3/t11-,12-,14-,23-/m1/s1 |
| Smiles | C[C@@H]1C[N+]2=C3C[C@H]1C(=C4C(=C(C5=C4[C@@]3([C@@H](C2)CCC5=O)C)CCO)C(=O)OC)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients