3-[[(1aR,3aR,4R,7R,7bR)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
PubChem CID: 155556061
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| Compound Synonyms | CHEMBL4555162 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[[(1aR,3aR,4R,7R,7bR)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMVYDTVPEXYBGJ-DKERLUNHSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.827 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.334 |
| Compound Name | 3-[[(1aR,3aR,4R,7R,7bR)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.40454463529412 |
| Inchi | InChI=1S/C28H40O6/c1-14(2)11-19(30)20-23(32)16(22(31)17(13-29)24(20)33)12-15-7-10-28(6,34)25-21-18(26(21,3)4)8-9-27(15,25)5/h13-15,18,21,25,31-34H,7-12H2,1-6H3/t15-,18-,21-,25?,27-,28-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)C[C@H]2CC[C@@](C3[C@@]2(CC[C@@H]4[C@H]3C4(C)C)C)(C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients