[(1R,2S,4S,6R,7S,8R,9S,13R,17S)-8-acetyloxy-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate
PubChem CID: 163028076
Connections displayed (default: 10).
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,4S,6R,7S,8R,9S,13R,17S)-8-acetyloxy-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WWVADQKFJWVGDY-FRYNWKEPSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.466 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.054 |
| Compound Name | [(1R,2S,4S,6R,7S,8R,9S,13R,17S)-8-acetyloxy-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5921364000000016 |
| Inchi | InChI=1S/C25H32O9/c1-10-8-15(32-12(3)26)22(30)25(6)17(10)20(33-13(4)27)23-24(5)14(9-16(28)34-23)11(2)19(31-7)18(29)21(24)25/h10,14-15,17,20-21,23H,8-9H2,1-7H3/t10-,14+,15+,17-,20-,21-,23-,24+,25+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1[C@H]([C@@H]3[C@@]4([C@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)OC(=O)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oricia Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients