3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
PubChem CID: 132541818
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| Compound Synonyms | CHEMBL4450010 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPZHGGPKPUVVQU-DHYNVXFASA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.198 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.851 |
| Compound Name | 3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.175808854545457 |
| Inchi | InChI=1S/C28H38O5/c1-15(2)11-23(30)24-26(32)20(25(31)21(14-29)27(24)33)13-19-8-7-17(5)22-12-18(16(3)4)9-10-28(19,22)6/h12,14-15,17-19,31-33H,3,7-11,13H2,1-2,4-6H3/t17-,18-,19-,28-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@]2(C1=C[C@H](CC2)C(=C)C)C)CC3=C(C(=C(C(=C3O)C(=O)CC(C)C)O)C=O)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