(6S)-2-butanoyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID: 127033498
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3781071 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-2-butanoyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C32H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGXSQYISBVOIGY-YTTGMZPUSA-N |
| Fcsp3 | 0.46875 |
| Logs | -2.688 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.986 |
| Compound Name | (6S)-2-butanoyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.881816800000002 |
| Inchi | InChI=1S/C32H40O8/c1-8-10-21(33)23-26(36)19(25(35)18-13-14-31(5,6)40-28(18)23)16-20-27(37)24(22(34)11-9-2)30(39)32(7,29(20)38)15-12-17(3)4/h12-14,35-38H,8-11,15-16H2,1-7H3/t32-/m0/s1 |
| Smiles | CCCC(=O)C1=C(C(=C([C@](C1=O)(C)CC=C(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)CCC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients