dimethyl (1S,4S,5S,6R,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S)-2-hydroxy-10-methyl-5,7-dioxatricyclo[6.2.1.02,6]undeca-3,9-dien-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID: 101701146
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CC(CC3C3CC4CCC5CCCC6(CCCC36)C54)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | C/C=C/C=O)O[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@]6CO[C@][C@H]5[C@@]C)[C@@H][C@@H]9OC%12)))O))C=CC)[C@@H]C[C@@H]5O[C@H][C@@]6O)C=CO5)))))))))))))O)C=O)OC))))))))C=O)OC)))))))))C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC(C4CC5CC4OC4OCCC54)C4COCC4(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | dimethyl (1S,4S,5S,6R,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S)-2-hydroxy-10-methyl-5,7-dioxatricyclo[6.2.1.02,6]undeca-3,9-dien-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H44O15 |
| Scaffold Graph Node Bond Level | C1=CC2C3C=C(C4CC5OCC6CCCC7(COCC47)C65)C(C3)OC2O1 |
| Inchi Key | POHKQJAJFZNNNW-BUKOMCEZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 13,14-desepoxyazadirachtin a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, CO, COC, COC(=O)[C@@](C)(O)OC, COC(C)=O, CO[C@H]1CC=CO1 |
| Compound Name | dimethyl (1S,4S,5S,6R,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S)-2-hydroxy-10-methyl-5,7-dioxatricyclo[6.2.1.02,6]undeca-3,9-dien-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| Exact Mass | 704.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H44O15/c1-8-15(2)26(38)50-20-12-21(48-17(4)36)33(28(39)43-6)13-46-23-24(33)32(20)14-47-35(42,29(40)44-7)27(32)31(5,25(23)37)22-16(3)18-11-19(22)49-30-34(18,41)9-10-45-30/h8-10,18-21,23-25,27,30,37,41-42H,11-14H2,1-7H3/b15-8+/t18-,19-,20-,21+,23+,24+,25+,27-,30-,31+,32-,33-,34+,35-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)C5=C([C@@H]6C[C@@H]5O[C@H]7[C@]6(C=CO7)O)C)(C(=O)OC)O)C(=O)OC)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9770972795006