[(1R,2R,3R,5S,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,5,10,11-tetrahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate
PubChem CID: 6326126
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,5S,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,5,10,11-tetrahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C24H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFSLPOAJKCLJFP-QCLFWVECSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.309 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.1 |
| Compound Name | [(1R,2R,3R,5S,10R,11R,13S,14S,16R,19S)-19-acetyloxy-2,5,10,11-tetrahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5391550000000018 |
| Inchi | InChI=1S/C24H34O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12-17,19,27-28,30-31H,6-9H2,1-5H3/t12-,13-,14-,15+,16+,17-,19-,20?,21+,22?,23-,24-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H]([C@@]4(C5(COC4([C@H](C[C@H]5[C@H]3O)O)C)C)O)O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients