5-[(1S)-1-[(1aS,3aS,4S,7R,7aR,7bS)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID: 9956472
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| Compound Synonyms | SCHEMBL2888923, CHEMBL3900810 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 5-[(1S)-1-[(1aS,3aS,4S,7R,7aR,7bS)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWFSHYBHNVCQPE-MOYVMISTSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.755 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.245 |
| Compound Name | 5-[(1S)-1-[(1aS,3aS,4S,7R,7aR,7bS)-7-hydroxy-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.511644635294119 |
| Inchi | InChI=1S/C28H40O6/c1-14(2)11-15(20-23(32)16(12-29)22(31)17(13-30)24(20)33)18-8-10-28(6,34)25-21-19(26(21,3)4)7-9-27(18,25)5/h12-15,18-19,21,25,31-34H,7-11H2,1-6H3/t15-,18-,19-,21-,25+,27-,28+/m0/s1 |
| Smiles | CC(C)C[C@@H]([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H]3[C@@H]2C3(C)C)C)(C)O)C4=C(C(=C(C(=C4O)C=O)O)C=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients