[(1S,2R,4S,6S,7S,10R,11R)-12-(hydroxymethyl)-2,7-dimethyl-5,8-dioxo-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradec-12-en-1-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162923586
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,6S,7S,10R,11R)-12-(hydroxymethyl)-2,7-dimethyl-5,8-dioxo-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradec-12-en-1-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVDQKHDMHUCVRG-XILXKLAISA-N |
| Fcsp3 | 0.65 |
| Logs | -4.311 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.563 |
| Compound Name | [(1S,2R,4S,6S,7S,10R,11R)-12-(hydroxymethyl)-2,7-dimethyl-5,8-dioxo-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradec-12-en-1-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.249911000000001 |
| Inchi | InChI=1S/C20H24O7/c1-5-9(2)17(23)27-20-7-6-11(8-21)13(20)15-12(10(3)18(24)25-15)14(22)16-19(20,4)26-16/h5-6,10,12-13,15-16,21H,7-8H2,1-4H3/b9-5+/t10-,12+,13+,15-,16+,19+,20-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@]12CC=C([C@@H]1[C@@H]3[C@H]([C@@H](C(=O)O3)C)C(=O)[C@@H]4[C@]2(O4)C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients