Juliprosine
PubChem CID: 11308340
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| Compound Synonyms | Juliprosine, (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol, (2S,3S,6R)-6-(10-(8-(10-((2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl)decyl)-2,3-dihydro-1H-indolizin-4-ium-6-yl)decyl)-2-methylpiperidin-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCC1CC(CCCCCCCCCCC2CCCCC2)C2CCCC2C1)CCCCC1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids, Indolizidine alkaloids |
| Deep Smiles | C[C@@H]N[C@H]CCCCCCCCCCcccCCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O)))))))))))))))c[n+]c6)CCC5))))))))))))))))))CC[C@@H]6O |
| Heavy Atom Count | 45.0 |
| Scaffold Graph Node Level | C(CCCCCC1CCCCN1)CCCCC1CC(CCCCCCCCCCC2CCCCN2)C2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 10.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H72N3O2+ |
| Scaffold Graph Node Bond Level | c1c(CCCCCCCCCCC2CCCCN2)c[n+]2c(c1CCCCCCCCCCC1CCCCN1)CCC2 |
| Inchi Key | ZSATVXRUAGIIJL-RLXANGJBSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | juliprosine |
| Esol Class | Poorly soluble |
| Functional Groups | CNC, CO, c[n+](c)C |
| Compound Name | Juliprosine |
| Exact Mass | 626.562 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 626.562 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 627.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H72N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3/q+1/t32-,33-,36+,37+,39-,40-/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2=CC(=C3CCC[N+]3=C2)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Prosopis Chilensis (Plant) Rel Props:Reference:ISBN:9788185042114