3-Acetyl-11-methoxy-1-tigloylazadirachtinin
PubChem CID: 21725522
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| Compound Synonyms | 3-acetyl-11-methoxy-1-tigloylazadirachtinin, CHEBI:67303, 1-O-tigloyl-3-acetyl-11-O-methylazadirachtinin, dimethyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16-dimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate, dimethyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16-dimethyl-25-((E)-2-methylbut-2-enoyl)oxy-3,9,11,17,20-pentaoxaoctacyclo(17.6.1.18,15.01,5.06,18.07,16.010,14.022,26)heptacos-12-ene-4,22-dicarboxylate, Q27135760 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | dimethyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16-dimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C36H46O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRLZLBSKSFBHPL-JNIVOBJJSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.915 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.109 |
| Compound Name | 3-Acetyl-11-methoxy-1-tigloylazadirachtinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 734.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.762337600000001 |
| Inchi | InChI=1S/C36H46O16/c1-9-16(2)25(38)50-19-13-20(49-17(3)37)33(27(39)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(40)44-7)26(32)30(4)24(22)52-31(5)18-12-21(36(30,31)42)51-29-34(18,41)10-11-46-29/h9-11,18-24,26,29,41-42H,12-15H2,1-8H3/b16-9+/t18-,19+,20-,21+,22-,23-,24-,26+,29+,30-,31-,32+,33+,34+,35+,36+/m1/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@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC)C(=O)OC)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients