[(4E)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate
PubChem CID: 5379437
Connections displayed (default: 10).
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(4E)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H32NO9+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJFFAMMZKASLBJ-REZTVBANSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.726 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.875 |
| Compound Name | [(4E)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.208 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 466.208 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7014434000000023 |
| Inchi | InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7+ |
| Smiles | C/C=C/1\C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligularia Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients