[(1R,4S,6R,7S,17R)-4-Ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
PubChem CID: 21596585
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| Compound Synonyms | SCHEMBL152919, [(1R,4S,6R,7S,17R)-4-Ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,4S,6R,7S,17R)-4-ethyl-4-hydroxy-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 | 1.0 |
| Molecular Formula | C20H29NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYLGZMTXKJYONK-OZZRQTCFSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.465 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.591 |
| Compound Name | [(1R,4S,6R,7S,17R)-4-Ethyl-4-hydroxy-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 | 395.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 395.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7364024000000007 |
| Inchi | InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20+/m1/s1 |
| Smiles | CC[C@@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients