(6S)-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2-hexanoyl-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID: 127033499
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| Compound Synonyms | CHEMBL3781105 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2-hexanoyl-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C34H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDUZYHLTDYYHHS-UMSFTDKQSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.886 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.488 |
| Compound Name | (6S)-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2-hexanoyl-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.598865885714289 |
| Inchi | InChI=1S/C34H44O8/c1-8-10-11-13-24(36)26-29(39)22(31(40)34(7,32(26)41)17-14-19(3)4)18-21-27(37)20-15-16-33(5,6)42-30(20)25(28(21)38)23(35)12-9-2/h14-16,37-40H,8-13,17-18H2,1-7H3/t34-/m0/s1 |
| Smiles | CCCCCC(=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