Budmunchiamine A
PubChem CID: 373662
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| Compound Synonyms | Budmunchiamine A, NSC650436, 1,9,13-trimethyl-8-undecyl-1,5,9,13-tetrazacycloheptadecan-6-one, CHEMBL469081, SCHEMBL5698679, 1,9,13-Trimethyl-8-undecyl-1,5,9,13-tetraazacycloheptadecan-6-one, NSC-650436, NCI60_017555, 139750-76-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCCCCCCC1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | CCCCCCCCCCCCCC=O)NCCCNC)CCCCNCCCN%17C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCNCCCNCCCCNCCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,9,13-trimethyl-8-undecyl-1,5,9,13-tetrazacycloheptadecan-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H56N4O |
| Scaffold Graph Node Bond Level | O=C1CCNCCCNCCCCNCCCN1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQMOQVLQJSZUTH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9629629629629628 |
| Logs | -2.982 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.738 |
| Synonyms | budmunchiamine a |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC(C)=O |
| Compound Name | Budmunchiamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.445 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 452.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.145186400000001 |
| Inchi | InChI=1S/C27H56N4O/c1-5-6-7-8-9-10-11-12-13-18-26-25-27(32)28-19-16-22-29(2)20-14-15-21-30(3)23-17-24-31(26)4/h26H,5-25H2,1-4H3,(H,28,32) |
| Smiles | CCCCCCCCCCCC1CC(=O)NCCCN(CCCCN(CCCN1C)C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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