CID 5112322
PubChem CID: 5112322
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| Compound Synonyms | 16958-31-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC(C)CC2CCCCCC(CC1)C2C |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CNCCCOC=O)CO)CCCC=O)OCC=CC%16))C%12=O))))))C)OC=O)C))))C)))CO)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 | 779.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-hydroxy-4-(1-hydroxyethyl)-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 | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H31NO9 |
| Scaffold Graph Node Bond Level | O=C1CCCCC(=O)OC2CCNCC=C(CO1)C2=O |
| Inchi Key | MPJBVZKNLCGQHF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | floridanine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O, CN(C)C, CO, COC(C)=O |
| Compound Name | CID 5112322 |
| Exact Mass | 441.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 441.5 |
| Gi Absorption | False |
| 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/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3 |
| Smiles | CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)(C(C)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Sinensis (Plant) Rel Props:Reference:ISBN:9788185042114