(1S,8S,14R,17R)-5,12-dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,12-dien-16-one
PubChem CID: 14487542
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 32.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8S,14R,17R)-5,12-dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,12-dien-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C17H24N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDQCJFSAGOSLHD-WRFANHODSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.634 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.421 |
| Compound Name | (1S,8S,14R,17R)-5,12-dimethyl-5,9-diazatetracyclo[8.7.0.01,14.08,17]heptadeca-9,12-dien-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 272.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7934303999999996 |
| Inchi | InChI=1S/C17H24N2O/c1-11-8-12-10-14(20)16-13-4-7-19(2)6-3-5-17(12,16)15(9-11)18-13/h8,12-13,16H,3-7,9-10H2,1-2H3/t12-,13-,16+,17+/m0/s1 |
| Smiles | CC1=C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(CC[C@@H]3N=C4C1)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients