(1R,2R,6Z,10R,16S)-16-butyl-6-butylidene-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione
PubChem CID: 101932786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,6Z,10R,16S)-16-butyl-6-butylidene-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C24H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTEUTQUNVHWZOR-XTLIZWHYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.312 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.849 |
| Compound Name | (1R,2R,6Z,10R,16S)-16-butyl-6-butylidene-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.1134 |
| Inchi | InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7,13-15,19,21H,3-6,8-12H2,1-2H3/b18-7-/t14?,15-,19+,21+,24-/m1/s1 |
| Smiles | CCCC[C@H]1[C@@]23CCC(C=C2C(=O)O1)[C@@H]4[C@H]3C5=C(CC4)/C(=C/CCC)/OC5=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients