Ditigloylteloidine
PubChem CID: 101656891
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| Compound Synonyms | 3alpha,6beta-Ditigloyloxytropan-7beta-ol, Ditigloylteloidine, 7159-86-6, Teloidine, 3,6-ditiglate, 3Y82VC79FD, DTXSID901316100, [(1R,3S,5S,6S,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate, AKOS040763113, 3??,6??-Ditigloyloxytropan-7??-ol, FS-8689, Tiglic acid, 7-hydroxy-3alpha,6beta-tropanediyl ester, 1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3,6-bis(2-methylcrotonate), (E,E)-, 2-Butenoic acid, 2-methyl-, 7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3,6-diyl ester, [1S-[1alpha,3beta(E),5alpha,6alpha(E),7alpha]]-, Crotonic acid, 2-methyl-, 7beta-hydroxy-1alphaH,5alphaH-tropane-3alpha,6beta-diyl ester, (E,E)- |
|---|---|
| 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 | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | C/C=C/C=O)O[C@H]C[C@@H]N[C@H]C6)[C@H][C@H]5O))OC=O)/C=C/C))/C))))))C)))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3S,5S,6S,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H27NO5 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | FRQMNJFBOJQRAQ-KCRLEBACSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3alpha,6beta-ditigloyloxytropan-7beta-ol, 3α,6β-ditigloyloxytropan-7β-ol, 3α,6β-ditigloyloxytropane7β-ol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CN(C)C, CO |
| Compound Name | Ditigloylteloidine |
| 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 | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]2[C@@H]([C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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