Basic information
- CAS
29307-03-7- Standard SMILES
C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O- InChIKey
JMUOPRSXUVOHFE-MCYOVBASSA-N- Molecular formula
- C19H20O6
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.12598835
Overview
See also: Deoxyelephantopin (annotation moved to).
Names & identifiers
- Preferred name
- CID 38359583
- IUPAC
- [(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate
- English name
- Deoxyelephantopin
- Molecular formula
- C19H20O6
- Molecular weight
- 344.36
Names & synonyms
Isodeoxyelephantopin38927-54-7SCHEMBL29380790HY-N2491AKOS037515407AC-34617CS-0022762[(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoateNSC 259726DeoxyelephantopinDeoxydichotephranoneDeoxycholate Aesculin
Show more names
29307-03-7---DeoxyelephantopinDeoxyelephantopin, 10 mM in DMSOElephantopus carolinianus compd. B(3aR,4S,9R,11E,12aR)-11-Methyl-3-methylene-2,7-dioxo-2,3,3a,4,5,9,10,12a-octahydro-7H-6,9-(metheno)furo[2,3-f][1]oxacycloundecin-4-yl methacrylate2-Methylpropenoic acid (3aR,4S,9R,11E,12aR)-2,3,3a,4,5,9,10,12a-octahydro-2,7-dioxo-11-methyl-3-methylene-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-yl ester2-Propenoic acid,2-methyl-,(3aR,4S,9R,11E,12aR)-2,3,3a,4,5,9,10,12a-octahydro-11-methyl-3-methylene-2,7-dioxo-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-ylester
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 741
Physicochemical properties
- Melting point
- 198 · 198-200 °C
- Boiling point
- 584.3 · 584.3±50.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- form
- Solid
- color
- White to off-white
- InChI
- InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1
- InChIKey
- JMUOPRSXUVOHFE-GZZMZBIISA-N
- SMILES
- C(O[C@H]1CC2=C[C@@]([H])(CC(C)=C[C@@]3([H])OC(=O)C(=C)[C@@]31[H])OC2=O)(=O)C(C)=C |t:10|
Chemistry & industry
Applications
UsesDeoxydibilirubin has significant anticancer activity.
Suppliers99 total
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Related reactions
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Compound notes
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