(1S,3R,8R,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-ene-6,14-dione
PubChem CID: 14286066
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,8R,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-ene-6,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZEKXJLGTKNXIP-CDDCSLGMSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.097 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.358 |
| Compound Name | (1S,3R,8R,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-ene-6,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1801288000000003 |
| Inchi | InChI=1S/C20H26O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h11-13,16H,5-9H2,1-4H3/t11-,12-,13+,16-,19-,20+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@@]4(CCC(=O)C([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 Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients