1-O-Deacetyl-1-O-Tigloylohchinolide A
PubChem CID: 11239365
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| Compound Synonyms | 1-O-Deacetyl-1-O-tigloylohchinolide A, ((1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-19-((E)-2-methylbut-2-enoyl)oxy-4-oxo-5,14-dioxapentacyclo(11.6.1.02,11.06,10.016,20)icos-9-en-12-yl) benzoate, [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-19-[(E)-2-methylbut-2-enoyl]oxy-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate, CHEMBL453337 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-19-[(E)-2-methylbut-2-enoyl]oxy-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C40H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEENTMJDONCLMX-MSEKIEPGSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.161 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.988 |
| Compound Name | 1-O-Deacetyl-1-O-Tigloylohchinolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 686.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.2138476 |
| Inchi | InChI=1S/C40H46O10/c1-8-21(2)36(43)49-30-18-29(47-23(4)41)38(5)20-46-33-34(38)39(30,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,7)35(33)50-37(44)24-12-10-9-11-13-24/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/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@]1([C@H]4CC(=O)O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3OC(=O)C6=CC=CC=C6)C)C)C7=COC=C7)C)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients