[(1S,2S,3R,4R,5S,7S,8S,9R,10R,13S)-10-acetyloxy-1,5,7,9-tetrahydroxy-2-[(1S)-1-methoxyethoxy]-4,8,12,15,15-pentamethyl-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 145977599
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| Compound Synonyms | CHEMBL4205070 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4R,5S,7S,8S,9R,10R,13S)-10-acetyloxy-1,5,7,9-tetrahydroxy-2-[(1S)-1-methoxyethoxy]-4,8,12,15,15-pentamethyl-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C27H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COEADASEFNUEQJ-WBRSTNQWSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -3.367 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.926 |
| Compound Name | [(1S,2S,3R,4R,5S,7S,8S,9R,10R,13S)-10-acetyloxy-1,5,7,9-tetrahydroxy-2-[(1S)-1-methoxyethoxy]-4,8,12,15,15-pentamethyl-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.983161800000002 |
| Inchi | InChI=1S/C27H44O10/c1-12-17(30)10-19(31)26(8)21(12)24(37-16(5)34-9)27(33)11-18(35-14(3)28)13(2)20(25(27,6)7)22(23(26)32)36-15(4)29/h12,16-19,21-24,30-33H,10-11H2,1-9H3/t12-,16-,17-,18-,19-,21-,22+,23-,24-,26+,27+/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@@H]([C@@]2([C@@H]1[C@@H]([C@@]3(C[C@@H](C(=C(C3(C)C)[C@H]([C@@H]2O)OC(=O)C)C)OC(=O)C)O)O[C@@H](C)OC)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients