(2R,9S,11R,12R,14R,16S)-14-methyl-1,4-diazapentacyclo[7.7.1.02,12.03,8.011,16]heptadec-3(8)-en-5-one
PubChem CID: 16043296
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.299 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,9S,11R,12R,14R,16S)-14-methyl-1,4-diazapentacyclo[7.7.1.02,12.03,8.011,16]heptadec-3(8)-en-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C16H22N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFNXZZYYOWKUAH-JJAUGWOVSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (2R,9S,11R,12R,14R,16S)-14-methyl-1,4-diazapentacyclo[7.7.1.02,12.03,8.011,16]heptadec-3(8)-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 258.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2545629999999997 |
| Inchi | InChI=1S/C16H22N2O/c1-8-4-12-11-6-9-7-18(13(11)5-8)16(12)15-10(9)2-3-14(19)17-15/h8-9,11-13,16H,2-7H2,1H3,(H,17,19)/t8-,9-,11-,12-,13+,16-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]3C[C@@H]4CN([C@H]3C1)[C@H]2C5=C4CCC(=O)N5 |
| 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