[(7R,12S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate
PubChem CID: 22524505
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,12S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H33NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSZMQRORNAEJTB-LPAJSYIRSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.534 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.298 |
| Compound Name | [(7R,12S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.459392200000001 |
| Inchi | InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15?,16-,17+,18-,19?,20?,21?,22+,23?,24?/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2[C@@]3(CCCC24[C@@H]5CC6CCC5(C1OC4N7C3OCC7)CC6=C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients