[(1S,3R,5S,7S,8S,9R,13R,14R)-9-acetyloxy-5,13,14-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5316615
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,5S,7S,8S,9R,13R,14R)-9-acetyloxy-5,13,14-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRUYWDOPVYJNHV-CNBFPHQCSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.05 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.724 |
| Compound Name | [(1S,3R,5S,7S,8S,9R,13R,14R)-9-acetyloxy-5,13,14-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.803973600000001 |
| Inchi | InChI=1S/C24H34O8/c1-10-14-8-15-20(29)19(28)11(2)18(23(15,5)6)21(30)22(32-13(4)26)24(14,7)17(9-16(10)27)31-12(3)25/h14-17,19-20,22,27-29H,1,8-9H2,2-7H3/t14-,15-,16+,17+,19-,20-,22+,24+/m1/s1 |
| Smiles | CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1O)O)C(=C)[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients