5-[(1S)-1-[(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID: 132566461
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| Compound Synonyms | CHEMBL3974642, BDBM50190664 |
|---|---|
| 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,7bS)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 7.0 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZLZHWBNIIKVOG-MAYSVDROSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.8 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.637 |
| Compound Name | 5-[(1S)-1-[(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-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 | -6.8260088545454565 |
| Inchi | InChI=1S/C28H38O5/c1-14(2)11-17(22-24(32)18(12-29)23(31)19(13-30)25(22)33)16-8-7-15(3)28(6)20(16)9-10-21-26(28)27(21,4)5/h9,12-17,21,26,31-33H,7-8,10-11H2,1-6H3/t15-,16-,17+,21-,26+,28+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H](C2=CC[C@@H]3[C@H]([C@@]12C)C3(C)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