(1S,12R,14S,15R,16S,17S)-4,5,15-trimethoxy-13-oxa-9-azapentacyclo[7.7.1.02,7.012,14.012,17]heptadeca-2,4,6-trien-16-ol
PubChem CID: 162853560
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,12R,14S,15R,16S,17S)-4,5,15-trimethoxy-13-oxa-9-azapentacyclo[7.7.1.02,7.012,14.012,17]heptadeca-2,4,6-trien-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXSBFPSCQXSITH-BQULAQKPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.211 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.359 |
| Compound Name | (1S,12R,14S,15R,16S,17S)-4,5,15-trimethoxy-13-oxa-9-azapentacyclo[7.7.1.02,7.012,14.012,17]heptadeca-2,4,6-trien-16-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 333.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 333.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1333808000000007 |
| Inchi | InChI=1S/C18H23NO5/c1-21-11-6-9-8-19-5-4-18-16(19)13(10(9)7-12(11)22-2)14(20)15(23-3)17(18)24-18/h6-7,13-17,20H,4-5,8H2,1-3H3/t13-,14+,15-,16+,17+,18-/m1/s1 |
| Smiles | CO[C@@H]1[C@H]([C@@H]2[C@H]3[C@@]4([C@H]1O4)CCN3CC5=CC(=C(C=C25)OC)OC)O |
| Nring | 5.0 |
| 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