(9xi)-16-Hydroxy-2,12-dimethoxy-4beta,5beta-picrasa-2,12-diene-1,11-dione
Basic information
- CAS
76-77-7- Standard SMILES
COC1=C[C@H](C)[C@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)C([C@@]34C)[C@@]2(C)C1=O- InChIKey
BDQNCUODBJZKIY-MPYVAXHVSA-N- Molecular formula
- C22H30O6
- Average molar mass
- 390.5 g/mol
- Monoisotopic mass
- 390.20423867
Overview
(2S,6R,7R,9R,13R,17S)-11-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione has been reported in Quassia amara, Picrasma javanica, and Picrasma quassioides with data available.
Names & identifiers
- Preferred name
- (9xi)-16-Hydroxy-2,12-dimethoxy-4beta,5beta-picrasa-2,12-diene-1,11-dione
- IUPAC
- (2S,6R,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
- English name
- Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-
- Molecular formula
- C22H30O6
- Molecular weight
- 390.47
Names & synonyms
SCHEMBL1276840(9xi)-16-Hydroxy-2,12-dimethoxy-4beta,5beta-picrasa-2,12-diene-1,11-dione(2S,6R,7R,9R,13R,17S)-11-Hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dioneNEOQUASSINNSC-139168NeoquassineNeoquassin-RMNigakihemiacetal BSimalikahemiacetal ANeoquassine/Nigakihemiacetal BPicrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-3a,4,5,6a,7,7a,8,11a,11b,11c-Decahydro-5-hydroxy-2,10-dimethoxy-3,8,11a,11c-tetramethylphenanthro[10,1-bc]pyran-1,11-dione
Database identifiers
- CAS
76-77-7- PubChem CID
- 20054979
- DTXSID
DTXSID30878618
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 797
Physicochemical properties
- Melting point
- 228 ℃ · 228℃
- alpha
- 20 · D20 +41.0° (c = 4.98 in chloroform)
- Boiling point
- 567.527 · 567.527±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.626 · 1.626
- pka
- 12.634 · 12.634±0.70(predicted)
- Major Application
- food and beverages
- InChIKey
- BDQNCUODBJZKIY-NUPPOKJBSA-N
- SMILES
- O1[C@H]2[C@@]3([C@@H]([C@@]4([C@H]([C@@H](C=C(C4=O)OC)C)C2)C)C(=O)C(=C([C@@H]3CC1O)C)OC)C
- FDA UNII
- 9 MQ0P9426V · 9MQ0P9426V
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Applications
Usesfood and beverages
Additional notes
DefinitionChEBI: Nigakihemiacetal B is a quassinoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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