(1R,9S,10R,11R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-11-ol
PubChem CID: 11021557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 45.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,9S,10R,11R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-11-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C16H22N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPDSILBIMXVIPG-GXZBSRFJSA-N |
| Fcsp3 | 0.6875 |
| Logs | -1.93 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.551 |
| Compound Name | (1R,9S,10R,11R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-11-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7087472105263153 |
| Inchi | InChI=1S/C16H22N2O/c1-10-7-11-8-13-12(3-2-5-17-13)16(9-10)15(11)14(19)4-6-18-16/h2-3,5,10-11,14-15,18-19H,4,6-9H2,1H3/t10-,11+,14-,15+,16+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2[C@@H](CCN4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients