(1R,4Z,7R,8R,12S,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-4-ene-3,9-dione
PubChem CID: 21586630
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| Compound Synonyms | Bulgarsenine, 62018-77-3, FS-6728 |
|---|---|
| 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 | CC1CCCCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=C/C=C/C)C[C@@H]C)[C@@]C)O)C=O)OC[C@@H][C@@H][C@H]O%13)CCN5CC8 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4Z,7R,8R,12S,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-4-ene-3,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H27NO5 |
| Scaffold Graph Node Bond Level | O=C1C=CCCCC(=O)OCC2CCN3CCC(O1)C23 |
| Inchi Key | KUYRTCOXLIWTED-GFNGHZCASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bulgarsenine |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC(=O)OC, CN(C)C, CO, COC(C)=O |
| Compound Name | (1R,4Z,7R,8R,12S,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-4-ene-3,9-dione |
| Exact Mass | 337.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H27NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h9,12-14,16,22H,4-8,10H2,1-3H3/b11-9-/t12-,13-,14-,16-,18-/m1/s1 |
| Smiles | C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)/C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:ISBN:9788185042138