[(1R,4S,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
PubChem CID: 102523309
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC(C)CC2CCCCCC(CC1)C2C |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CNCC[C@H]OC=O)[C@@]O)C[C@H][C@@]C=O)OCC=CC%16))C%12=O))))))C)OC=O)C))))C)))[C@H]Cl)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCCC(O)OC2CCNCCC(CO1)C2O |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,4S,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30ClNO8 |
| Scaffold Graph Node Bond Level | O=C1CCCCC(=O)OC2CCNCC=C(CO1)C2=O |
| Inchi Key | VGRSISYREBBIAL-MWTIQZJTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | doronine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(C)=O, CC(=O)OC, CCl, CN(C)C, CO, COC(C)=O |
| Compound Name | [(1R,4S,6R,7R,11Z)-4-[(1R)-1-chloroethyl]-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate |
| Exact Mass | 459.166 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 459.166 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 459.9 |
| 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/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1 |
| Smiles | C[C@@H]1C[C@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O |
| 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 Emilia Sonchifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042138