13alpha-Acetoxypukalide
PubChem CID: 44583999
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| Compound Synonyms | 13alpha-acetoxypukalide, Methyl (2R,4S,6R,10R,12R)-10-(acetyloxy)-4-methyl-8-oxo-12-(prop-1-en-2-yl)-3,7,17-trioxatetracyclo(12.2.1.1,.0,)octadeca-1(16),9(18),14-triene-15-carboxylic acid, Methyl (2R,4S,6R,10R,12R)-10-(acetyloxy)-4-methyl-8-oxo-12-(prop-1-en-2-yl)-3,7,17-trioxatetracyclo[12.2.1.1,.0,]octadeca-1(16),9(18),14-triene-15-carboxylic acid, methyl (2R,4S,6R,10S,12S)-10-acetyloxy-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo(12.2.1.16,9.02,4)octadeca-1(16),9(18),14-triene-15-carboxylate, methyl (2R,4S,6R,10S,12S)-10-acetyloxy-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate, methyl (2S,4R,6S,10R,12R)-10-acetyloxy-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo(12.2.1.16,9.02,4)octadeca-1(16),9(18),14-triene-15-carboxylate, methyl (2S,4R,6S,10R,12R)-10-acetyloxy-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate, CHEMBL465178, 852459-57-5 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2S,4R,6S,10R,12R)-10-acetyloxy-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WJKBXPONHMNWTM-ODLNTGJHSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -4.79 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.705 |
| Compound Name | 13alpha-Acetoxypukalide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9676634387096783 |
| Inchi | InChI=1S/C23H26O8/c1-11(2)13-6-17(28-12(3)24)15-8-14(29-22(15)26)10-23(4)20(31-23)19-9-16(21(25)27-5)18(7-13)30-19/h8-9,13-14,17,20H,1,6-7,10H2,2-5H3/t13-,14-,17-,20-,23-/m1/s1 |
| Smiles | CC(=C)[C@@H]1C[C@H](C2=C[C@H](C[C@@]3([C@H](O3)C4=CC(=C(C1)O4)C(=O)OC)C)OC2=O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients