[(1R,2R,4aS,5R,7R,8aR)-1,8a-dimethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162906343
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4aS,5R,7R,8aR)-1,8a-dimethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTZULONSECXBEU-CJAVWFLOSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.738 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.798 |
| Compound Name | [(1R,2R,4aS,5R,7R,8aR)-1,8a-dimethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.784759600000001 |
| Inchi | InChI=1S/C25H36O5/c1-9-15(5)23(27)29-20-12-11-19-22(30-24(28)16(6)10-2)21(26)18(14(3)4)13-25(19,8)17(20)7/h9-10,17-20,22H,3,11-13H2,1-2,4-8H3/b15-9-,16-10-/t17-,18+,19+,20+,22+,25+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]2[C@H](C(=O)[C@H](C[C@@]2([C@H]1C)C)C(=C)C)OC(=O)/C(=C\C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients