2,4,6-trihydroxy-5-[(1R)-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
PubChem CID: 155568728
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| Compound Synonyms | CHEMBL4590849 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2,4,6-trihydroxy-5-[(1R)-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWQLZFWTBNFUDL-JJWWDKBESA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.918 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.522 |
| Compound Name | 2,4,6-trihydroxy-5-[(1R)-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.33224463529412 |
| Inchi | InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-17-18(12-28)16(3)7-8-21(17)27(4,5)34/h12-17,21-22,31-34H,7-11H2,1-6H3/t16?,17?,21-,22-,28+/m0/s1 |
| Smiles | CC1CC[C@@H](C2C1=C[C@](CC2)(C)[C@@H](CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients