(1S,3R,8R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one
PubChem CID: 155549228
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| Compound Synonyms | CHEMBL4548706 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,8R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAHDJTNYAFPIDZ-UFNKKUDUSA-N |
| Fcsp3 | 0.85 |
| Logs | -5.278 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.766 |
| Compound Name | (1S,3R,8R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2589342 |
| Inchi | InChI=1S/C20H28O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h12-14,16H,5-10H2,1-4H3/t12-,13-,14+,16-,19-,20+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@@]4(CCCC([C@H]4CC[C@@]35[C@@H]2O5)(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