[(1S,2R,5S,6R,8R,9S,10R,11S,12S)-9-acetyloxy-12-hydroxy-2,5,6,12-tetramethyl-3-oxo-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-10-yl] acetate
PubChem CID: 15329770
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,5S,6R,8R,9S,10R,11S,12S)-9-acetyloxy-12-hydroxy-2,5,6,12-tetramethyl-3-oxo-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BYGPNBOCMIOVDR-FBNJSBNQSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.461 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.259 |
| Compound Name | [(1S,2R,5S,6R,8R,9S,10R,11S,12S)-9-acetyloxy-12-hydroxy-2,5,6,12-tetramethyl-3-oxo-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.089900200000001 |
| Inchi | InChI=1S/C24H30O8/c1-11-9-17(27)21(4)15-10-16-14(7-8-29-16)22(5,28)18(15)19(30-12(2)25)20(31-13(3)26)24(21)23(11,6)32-24/h7-8,11,15,18-20,28H,9-10H2,1-6H3/t11-,15-,18-,19+,20-,21-,22+,23+,24-/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@@]2([C@H]3CC4=C(C=CO4)[C@@]([C@@H]3[C@H]([C@@H]([C@@]25[C@@]1(O5)C)OC(=O)C)OC(=O)C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients