Macrocarpal B
Basic information
- CAS
142698-60-0- Standard SMILES
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C- InChIKey
IBLPTYJTKWQCDX-NGLILROZSA-N- Molecular formula
- C28H40O6
- Average molar mass
- 472.6 g/mol
- Monoisotopic mass
- 472.28248899
Overview
Macrocarpal B is a sesquiterpenoid.
Names & identifiers
- Preferred name
- Macrocarpal B
- IUPAC
- 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
- English name
- Macrocarpal B
- Molecular formula
- C28H40O6
- Molecular weight
- 472.61
Names & synonyms
Macrocarpal B142698-60-0DTXSID801621305-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde5-((1S)-1-((1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa(h)azulen-7-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehydeRefChem:154971DTXCID7084621SCHEMBL96058CHEMBL396848orb1682180CHEBI:1757041H-Cycloprop[e]azulene, 1,3-benzenedicarboxaldehyde deriv.; 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-Decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde
Show more names
1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy-
5-[(1S)-1-((11S,7R)-7-hydroxy-3,3,7,11-tetramethyltricyclo[6.3.0.0<2,4>]undec-11-yl)-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methyl-butyl]-2,4,6-trihydroxy-benzene-1,3-dicarbaldehydeHY-N3345AKOS0329484872,4,6-trihydroxy-5-{(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde5-((1S)-1-((11S,7R)-7-hydroxy-3,3,7,11-tetramethyltricyclo(6.3.0.0(2,4))undec-11-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehydeDA-65196FS-10352
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 774
Physicochemical properties
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder
- color
- Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesMacrocarpal B is an antibacterial compounds. Macrocarpal B can be isolated from the branch of Eucalyptus globulus. Macrocarpal B can be used for the research of periodontal disease[1].
Additional notes
DefinitionChEBI: Macrocarpal B is a sesquiterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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