1-Deacetylkhivorin
PubChem CID: 71718799
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| Compound Synonyms | 1-Deacetylkhivorin, ((1S,2R,4S,7R,8S,11R,12S,13S,15R,17S,19R)-15-acetyloxy-7-(furan-3-yl)-13-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo(9.8.0.02,4.02,8.012,17)nonadecan-19-yl) acetate, (1S,2R,4S,7R,8S,11R,12S,13S,15R,17S,19R)-19-(Acetyloxy)-7-(furan-3-yl)-13-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo(9.8.0.0,.0,.0,)nonadecan-15-yl benzoic acid, (1S,2R,4S,7R,8S,11R,12S,13S,15R,17S,19R)-19-(Acetyloxy)-7-(furan-3-yl)-13-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.0,.0,.0,]nonadecan-15-yl benzoic acid, [(1S,2R,4S,7R,8S,11R,12S,13S,15R,17S,19R)-15-acetyloxy-7-(furan-3-yl)-13-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate, CHEMBL2332195, 5506-93-4 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,4S,7R,8S,11R,12S,13S,15R,17S,19R)-15-acetyloxy-7-(furan-3-yl)-13-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDGMZSZCOKIMKV-GSPPVYKTSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.792 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.138 |
| Compound Name | 1-Deacetylkhivorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.470145994871797 |
| Inchi | InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)22(37-16(2)32)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20+,21-,22-,23-,24-,27+,28-,29+,30-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@@H]([C@@]5(CC3)C)C6=COC=C6)C)([C@H](C[C@H](C2(C)C)OC(=O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients