Crobarbatine
PubChem CID: 102090418
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Crobarbatine, 49679-23-4, (1R,5S,6R,16R)-6-hydroxy-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione, (4S,5R,8A1R,13aR)-5-hydroxy-4,5-dimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@H]C%14)C))C)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Pyrrolizines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,6R,16R)-6-hydroxy-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H21NO5 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Inchi Key | GCZHGOLJMYRJHB-AGNJHWRGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | crobarbatine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Crobarbatine |
| Exact Mass | 295.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 295.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H21NO5/c1-9-7-12(17)21-11-4-6-16-5-3-10(13(11)16)8-20-14(18)15(9,2)19/h3,9,11,13,19H,4-8H2,1-2H3/t9-,11+,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Barbata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084