Taccalonolide Z
PubChem CID: 53474111
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | TACCALONOLIDE Z, ((1S,2S,3R,5R,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,13,14-triacetyloxy-3,5,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo(13.10.0.02,12.05,11.07,9.016,24.019,23)pentacos-18-en-25-yl) acetate, [(1S,2S,3R,5R,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,13,14-triacetyloxy-3,5,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-25-yl] acetate, CHEMBL1821844 |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,2S,3R,5R,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,13,14-triacetyloxy-3,5,22-trihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-25-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C36H46O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRPXJZJHOHOZJI-WVYQLPQSSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -2.757 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.487 |
| Compound Name | Taccalonolide Z |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 718.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.328943800000001 |
| Inchi | InChI=1S/C36H46O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)46-13(2)37)19-22(27(47-14(3)38)29(32)48-15(4)39)34(8)30(49-16(5)40)25-17(50-25)11-36(34,45)28(42)24(19)41/h10,12,17,19-27,29-30,41,44-45H,11H2,1-9H3/t12-,17+,19+,20+,21-,22-,23+,24-,25+,26-,27+,29+,30+,32-,33+,34+,35-,36+/m1/s1 |
| Smiles | C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@]6([C@H]([C@@H]7[C@@H](O7)C[C@@]6(C(=O)[C@@H]5O)O)OC(=O)C)C)C)([C@](C(=O)O2)(C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients