(4S,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID: 443403
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| Compound Synonyms | DTXSID1049019, DTXCID6028945, NCGC00168260-01, Tox21_113540, CAS-466-97-7, NS00003925 |
|---|---|
| Topological Polar Surface Area | 61.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C16H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONBWJWYUHXVEJS-WYCAWQEYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.26 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.699 |
| Compound Name | (4S,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 271.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 271.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6370592 |
| Inchi | InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10-,12-,15-,16-/m0/s1 |
| Smiles | C1CN[C@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients