[(4S,5S,7E,10R,11R)-8-hydroxy-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate
PubChem CID: 11704081
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,5S,7E,10R,11R)-8-hydroxy-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFOAFRGWCVUHFY-XPIXLHGCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.144 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.634 |
| Compound Name | [(4S,5S,7E,10R,11R)-8-hydroxy-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.332846600000001 |
| Inchi | InChI=1S/C22H26O7/c1-10(2)15-8-7-14-9-16(29-22(14)27)17(11(3)4)20(26)18(24)12(5)19(25)21(15)28-13(6)23/h9,15-17,21,24H,1,3,7-8H2,2,4-6H3/b18-12+/t15-,16+,17+,21-/m0/s1 |
| Smiles | C/C/1=C(/C(=O)[C@@H]([C@H]2C=C(CC[C@H]([C@@H](C1=O)OC(=O)C)C(=C)C)C(=O)O2)C(=C)C)\O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients