[(1S,2S,3R,5S,8E,10S,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 2-methylpropanoate
PubChem CID: 162949554
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,3R,5S,8E,10S,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKAXTWSRTCKBKT-BCNFQBDJSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.539 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.242 |
| Compound Name | [(1S,2S,3R,5S,8E,10S,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.992648200000001 |
| Inchi | InChI=1S/C19H26O6/c1-9(2)17(21)23-14-10(3)7-6-8-19(5)16(25-19)13(20)12-11(4)18(22)24-15(12)14/h7,9,12-16,20H,4,6,8H2,1-3,5H3/b10-7+/t12-,13-,14-,15+,16+,19-/m0/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@H](O2)[C@H]([C@H]3[C@H]([C@H]1OC(=O)C(C)C)OC(=O)C3=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients