2-[(2E,6E,10S,11S)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID: 162958657
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2E,6E,10S,11S)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIUFIRHWLINGPK-UNARRUTRSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.61 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.263 |
| Compound Name | 2-[(2E,6E,10S,11S)-10,11-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,14-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.309000600000001 |
| Inchi | InChI=1S/C27H40O4/c1-19(2)9-8-16-27(6,31)25(29)15-13-21(4)11-7-10-20(3)12-14-23-18-24(28)17-22(5)26(23)30/h9,11-12,17-18,25,29,31H,7-8,10,13-16H2,1-6H3/b20-12+,21-11+/t25-,27-/m0/s1 |
| Smiles | CC1=CC(=O)C=C(C1=O)C/C=C(\C)/CC/C=C(\C)/CC[C@@H]([C@](C)(CCC=C(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients