taccalonolide AJ
PubChem CID: 56926890
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Taccalonolide AJ, 1349904-82-0, [(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,18S,20S,23S,24S,25R,26R)-10,14-diacetyloxy-3,23,26-trihydroxy-11,15,17,23,24-pentamethyl-4,22-dioxo-8,19,21-trioxaoctacyclo[13.11.0.02,12.05,11.07,9.016,25.018,20.020,24]hexacosan-13-yl] acetate, ((1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,18S,20S,23S,24S,25R,26R)-10,14-diacetyloxy-3,23,26-trihydroxy-11,15,17,23,24-pentamethyl-4,22-dioxo-8,19,21-trioxaoctacyclo(13.11.0.02,12.05,11.07,9.016,25.018,20.020,24)hexacosan-13-yl) acetate, 2230777-09-8, CHEMBL2408398, HY-N4208, AKOS040760730, DA-58236, MS-31071, PD125320, CS-0032438, G16167 |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,18S,20S,23S,24S,25R,26R)-10,14-diacetyloxy-3,23,26-trihydroxy-11,15,17,23,24-pentamethyl-4,22-dioxo-8,19,21-trioxaoctacyclo[13.11.0.02,12.05,11.07,9.016,25.018,20.020,24]hexacosan-13-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C34H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWKYBGRKQMTOQL-MPOFNYKTSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -3.161 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.418 |
| Compound Name | taccalonolide AJ |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 676.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.998714400000001 |
| Inchi | InChI=1S/C34H44O14/c1-10-17-20(32(7)33(8,42)29(41)48-34(32)26(10)47-34)23(40)18-16-19(25(43-11(2)35)28(31(17,18)6)45-13(4)37)30(5)14(21(38)22(16)39)9-15-24(46-15)27(30)44-12(3)36/h10,14-20,22-28,39-40,42H,9H2,1-8H3/t10-,14+,15-,16-,17-,18+,19+,20-,22+,23+,24-,25-,26-,27-,28-,30-,31+,32-,33+,34+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H]([C@@H]([C@@H]3[C@@]2([C@H]([C@H]([C@H]4[C@H]3[C@H](C(=O)[C@@H]5[C@@]4([C@H]([C@@H]6[C@H](C5)O6)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C)O)[C@]7([C@](C(=O)O[C@]78[C@H]1O8)(C)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients