7-O-Acetylpseurata C
PubChem CID: 44179019
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| Compound Synonyms | 7-O-ACETYLPSEURATA C, ((1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL550161, 1151580-38-9 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJTQVLHYMFFVCC-DCMYVXTHSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.599 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.607 |
| Compound Name | 7-O-Acetylpseurata C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.473480600000001 |
| Inchi | InChI=1S/C24H32O7/c1-11-19-14(27)9-16-23(6)8-7-17(30-12(2)25)22(4,5)15(23)10-18(31-13(3)26)24(16,20(11)28)21(19)29/h15-19,21,29H,1,7-10H2,2-6H3/t15-,16+,17+,18-,19-,21-,23-,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2CC(=O)[C@H]([C@H]3O)C(=C)C4=O)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients