(1S,9S,11R,13S,17R)-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3-dien-5-one
PubChem CID: 71584109
Connections displayed (default: 10).
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| Topological Polar Surface Area | 41.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,9S,11R,13S,17R)-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3-dien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C16H22N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXMCGZUTJGGJIH-VGYDOTAVSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.282 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.221 |
| Compound Name | (1S,9S,11R,13S,17R)-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3-dien-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.376547210526316 |
| Inchi | InChI=1S/C16H22N2O/c1-9-4-10-7-15-12(2-3-16(19)18-15)11-6-13(10)14(5-9)17-8-11/h2-3,9-11,13-14,17H,4-8H2,1H3,(H,18,19)/t9-,10+,11-,13-,14+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@H]4C[C@H]2[C@H](C1)NC4 |
| 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