[(1R,4E,6S,7R,17S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
PubChem CID: 163007218
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4E,6S,7R,17S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVYWMLHULLVCRQ-BZKLMJOMSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.892 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.508 |
| Compound Name | [(1R,4E,6S,7R,17S)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 377.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 377.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0939094000000003 |
| Inchi | InChI=1S/C20H27NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,12,16-17H,7-11H2,1-4H3/b14-5+/t12-,16+,17-,20+/m0/s1 |
| Smiles | C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Nakaii (Plant) Rel Props:Source_db:cmaup_ingredients