(1R,12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol
PubChem CID: 21826140
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LBIHNERKYNXGRF-RBOXIYTFSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.794 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.827 |
| Compound Name | (1R,12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6418576 |
| Inchi | InChI=1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/t11-,13-,16-/m0/s1 |
| Smiles | COC1=C2C3=C(CNCC[C@]34CC[C@@H](C[C@@H]4O2)O)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligularia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stachys Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients