Macrocarpal O
PubChem CID: 9956473
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| Compound Synonyms | Macrocarpal O, 327622-65-1, 5-[(1S)-1-[(1R,3Ar,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde, CHEMBL3909867, AKOS040762594, CS-0113248 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[(1S)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUKIJLQDSQXHDI-BBHKXTTBSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.702 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.718 |
| Compound Name | Macrocarpal O |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.33224463529412 |
| Inchi | InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22-,28+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@]2(C)[C@H](CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients