[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3S)-3-hydroxybutanoate
PubChem CID: 163079680
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJSGJSLIEXDCKY-DAJCZCSUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.724 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.089 |
| Compound Name | [(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 373.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 373.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3065282444444453 |
| Inchi | InChI=1S/C21H27NO5/c1-13(23)10-18(24)26-15-6-7-21-8-9-22(2)12-14-4-5-16(25-3)20(19(14)21)27-17(21)11-15/h4-7,13,15,17,23H,8-12H2,1-3H3/t13-,15-,17-,21-/m0/s1 |
| Smiles | C[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@@]3(CCN(CC4=C3C(=C(C=C4)OC)O2)C)C=C1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Subcapitata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients