[(1S,3R,8R,10S,11R,12S,16R)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-12-yl] acetate
PubChem CID: 155568659
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| Compound Synonyms | CHEMBL4589580 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3R,8R,10S,11R,12S,16R)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOQKNLADBYUHAV-YNWCVRRFSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.984 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.519 |
| Compound Name | [(1S,3R,8R,10S,11R,12S,16R)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8819574000000006 |
| Inchi | InChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)14(6-9-22(15)18(17)27-22)20(3,4)8-7-16(21)25-12(2)23/h13-16,18H,6-10H2,1-5H3/t13-,14-,15+,16+,18-,21-,22+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@]4([C@H](CC[C@@]35[C@@H]2O5)C(CC[C@@H]4OC(=O)C)(C)C)C)OC1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients