4-hydroxy-3,5-dimethyl-6-[(2E,4E,6S,7E,10E,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7,10-tetraen-2-yl]pyran-2-one
PubChem CID: 162852540
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6S,7E,10E,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7,10-tetraen-2-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C26H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBMSSRCNIQQQTB-XDRJFBISSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -5.021 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.363 |
| Compound Name | 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6S,7E,10E,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7,10-tetraen-2-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.482934 |
| Inchi | InChI=1S/C26H36O4/c1-10-15(2)12-18(5)23(27)19(6)13-16(3)11-17(4)14-20(7)25-21(8)24(28)22(9)26(29)30-25/h11-16,28H,10H2,1-9H3/b17-11+,18-12+,19-13+,20-14+/t15-,16-/m0/s1 |
| Smiles | CC[C@H](C)/C=C(\C)/C(=O)/C(=C/[C@@H](C)/C=C(\C)/C=C(\C)/C1=C(C(=C(C(=O)O1)C)O)C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients