5-[(1S)-1-[(1aR,4R,7R,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID: 132566467
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| Compound Synonyms | CHEMBL3916388, BDBM50190662 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-[(1S)-1-[(1aR,4R,7R,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 6.9 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSJCUPGPGLZOAU-OWKWYAHUSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.589 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.342 |
| Compound Name | 5-[(1S)-1-[(1aR,4R,7R,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7315088545454556 |
| Inchi | InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h9,12-15,19-20,22-23,31-33H,7-8,10-11H2,1-6H3/t15-,19-,20-,22-,23-,28-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)[C@H]3C1=CC[C@]3(C)[C@H](CC(C)C)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