3-[[(1R,4S,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
PubChem CID: 155558015
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| Compound Synonyms | CHEMBL4559821 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[[(1R,4S,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKFVVMHTXOJSKX-SCTRSCIVSA-N |
| Fcsp3 | 0.6428571428571429 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 3-[[(1R,4S,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-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 | 472.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.21884463529412 |
| Inchi | InChI=1S/C28H40O6/c1-15(2)11-22(30)23-25(32)19(24(31)20(14-29)26(23)33)12-18-8-7-16(3)21-13-17(27(4,5)34)9-10-28(18,21)6/h13-18,31-34H,7-12H2,1-6H3/t16-,17-,18+,28+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@]2(C1=C[C@H](CC2)C(C)(C)O)C)CC3=C(C(=C(C(=C3O)C(=O)CC(C)C)O)C=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients