(1R,13R,15S)-5,7-Dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-ol
PubChem CID: 13855654
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| Compound Synonyms | 10438-97-8, (1R,13R,15S)-5,7-Dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-ol, DTXSID701121121, (3S,4aR,5,11bR)-2,3,4,4a-Tetrahydro-1H,6H-5,11b-ethano[1,3]dioxolo[4,5-j]phenanthridin-3-ol |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,13R,15S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H19NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYIVQNAGCWUJJV-IUIKQTSFSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.241 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.26 |
| Compound Name | (1R,13R,15S)-5,7-Dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 273.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9095583999999994 |
| Inchi | InChI=1S/C16H19NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h5,7,11,15,18H,1-4,6,8-9H2/t11-,15+,16+/m0/s1 |
| Smiles | C1C[C@]23CCN([C@@H]2C[C@H]1O)CC4=CC5=C(C=C34)OCO5 |
| 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 Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients