[(1S,12S,14R)-9-hydroxy-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: 154496894
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,12S,14R)-9-hydroxy-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 | 1.8 |
| Molecular Formula | C20H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFRVZQKEOAYKSC-DXJCSPRDSA-N |
| Fcsp3 | 0.55 |
| Logs | -1.506 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.94 |
| Compound Name | [(1S,12S,14R)-9-hydroxy-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 | 359.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.090285630769231 |
| Inchi | InChI=1S/C20H25NO5/c1-12(22)9-17(24)25-14-5-6-20-7-8-21(2)11-13-3-4-15(23)19(18(13)20)26-16(20)10-14/h3-6,12,14,16,22-23H,7-11H2,1-2H3/t12-,14-,16-,20-/m0/s1 |
| Smiles | C[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@@]3(CCN(CC4=C3C(=C(C=C4)O)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