5-[(1R)-1-[(1S,3R,3aS,7aS)-3a-acetyl-3-hydroxy-7a-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID: 155547480
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| Compound Synonyms | CHEMBL4533201 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[(1R)-1-[(1S,3R,3aS,7aS)-3a-acetyl-3-hydroxy-7a-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOXQWHKLICMAJU-WSAPMCIOSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -3.998 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.645 |
| Compound Name | 5-[(1R)-1-[(1S,3R,3aS,7aS)-3a-acetyl-3-hydroxy-7a-methyl-5-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.838908142857144 |
| Inchi | InChI=1S/C28H38O7/c1-14(2)9-18(23-25(34)19(12-29)24(33)20(13-30)26(23)35)21-10-22(32)28(16(5)31)11-17(15(3)4)7-8-27(21,28)6/h11-15,18,21-22,32-35H,7-10H2,1-6H3/t18-,21+,22-,27+,28-/m1/s1 |
| Smiles | CC(C)C[C@H]([C@@H]1C[C@H]([C@]2([C@]1(CCC(=C2)C(C)C)C)C(=O)C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients