[(1E,3S,4R,6S,9R,11S,12S,14S)-3-acetyloxy-9,12,14-trihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
PubChem CID: 5316392
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| Compound Synonyms | CHEMBL93142 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1E,3S,4R,6S,9R,11S,12S,14S)-3-acetyloxy-9,12,14-trihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYDOOPFWDIWLOT-VCEFLQQNSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.952 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.074 |
| Compound Name | [(1E,3S,4R,6S,9R,11S,12S,14S)-3-acetyloxy-9,12,14-trihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4385736000000016 |
| Inchi | InChI=1S/C24H34O8/c1-11-17(31-12(2)25)8-15-18(32-13(3)26)7-14-10-24(6,19(28)9-16(14)27)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16-,17-,18-,19-,21+,24-/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients