dimethyl (1S,4S,5R,6S,7R,8R,10S,14S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6-methyl-25-(2-methylbutanoyloxy)-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
PubChem CID: 54586223
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1774410 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | dimethyl (1S,4S,5R,6S,7R,8R,10S,14S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6-methyl-25-(2-methylbutanoyloxy)-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 | C35H46O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHEQVVAETFPOND-PDPSVSLISA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -5.203 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.185 |
| Compound Name | dimethyl (1S,4S,5R,6S,7R,8R,10S,14S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6-methyl-25-(2-methylbutanoyloxy)-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 Swissadme | 0.0 |
| Exact Mass | 722.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 722.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.557169400000001 |
| Inchi | InChI=1S/C35H46O16/c1-8-15(2)25(37)49-18-12-19(48-16(3)36)32(27(38)42-5)13-46-21-22(32)31(18)14-47-35(44-7,28(39)43-6)26(31)30(4)24(21)51-23-17-11-20(34(23,30)41)50-29-33(17,40)9-10-45-29/h9-10,15,17-24,26,29,40-41H,8,11-14H2,1-7H3/t15?,17?,18-,19+,20+,21+,22+,23+,24+,26-,29-,30+,31-,32-,33-,34+,35-/m0/s1 |
| Smiles | CCC(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@H]6[C@@]5([C@H]7CC6[C@]8(C=CO[C@H]8O7)O)O)C)(C(=O)OC)OC)C(=O)OC)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients