(1S,3S,8S,9R,12S,14R,16S)-16-Hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one
PubChem CID: 11087072
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| Compound Synonyms | (1S,3S,8S,9R,12S,14R,16S)-16-Hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC23CC2CCCCC2C13 |
| Deep Smiles | C[C@H]C[C@H]O)[C@@][C@@H]C6)CC=O)[C@@H]5[C@@H][C@H]C8)CNCC6))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | OC1CC2CCCCC23CC2CNCCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3S,8S,9R,12S,14R,16S)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H27NO2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC23CC2CNCCC2C13 |
| Inchi Key | FXQAQYFSGHGITP-QPLXWKHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | paniculatine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C, CO |
| Compound Name | (1S,3S,8S,9R,12S,14R,16S)-16-Hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one |
| Exact Mass | 277.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 277.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H27NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h10-13,15-16,20H,3-9H2,1-2H3/t10-,11-,12+,13+,15+,16+,17-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC(=O)[C@H]3[C@@]2(C[C@H]4[C@@H]3CCN(C4)C)[C@H](C1)O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Reference:ISBN:9788172360818