Basic information
- CAS
68239-26-9- Standard SMILES
CCCCCC[C@@H](C)c1cccc(C(=O)O)c1C(=O)O.COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43- InChIKey
AIGCMVGMKTZIPN-IOKCYJPOSA-N- Molecular formula
- C39H48N2O8
- Average molar mass
- 672.8 g/mol
- Monoisotopic mass
- 672.34106649
Names & identifiers
- Preferred name
- Strychnidin-10-one, 2,3-dimethoxy-, [(1R)-1-methylheptyl 1,2-benzenedicarboxylate] (1:1)
- IUPAC
- (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;3-[(2R)-octan-2-yl]phthalic acid
Names & synonyms
l-2-Octyl phthalate, brucine saltEINECS 269-439-568239-26-9Strychnidin-10-one, 2,3-dimethoxy-, ((1R)-1-methylheptyl 1,2-benzenedicarboxylate) (1:1)Strychnidin-10-one, 2,3-dimethoxy-, mono((1R)-1-methylheptyl 1,2-benzenedicarboxylate)Strychnidin-10-one, 2,3-dimethoxy-, mono[(1R)-1-methylheptyl 1,2-benzenedicarboxylate]Strychnidin-10-one, 2,3-dimethoxy-, [(1R)-1-methylheptyl 1,2-benzenedicarboxylate] (1:1)RefChem:186122Strychnidin-10-one, 2,3-dimethoxy-, mono((R)-1-methylheptyl 1,2-benzenedicarboxylate)DTXSID40987760AIGCMVGMKTZIPN-IOKCYJPOSA-NNS00124426
Show more names
3-(Octan-2-yl)benzene-1,2-dicarboxylic acid--2,3-dimethoxystrychnidin-10-one (1/1)3-[(2R)-Octan-2-yl]benzene-1,2-dicarboxylic acid--2,3-dimethoxystrychnidin-10-one (1/1)
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,110
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300: Fatal if swallowed [Danger Acute toxicity, oral]
P260, P264, P270, P271, P273, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Danger
H300: Fatal if swallowed [Danger Acute toxicity, oral]
P260, P264, P270, P271, P273, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
Hazard Classes and Categories
Acute toxicity - category 2
Acute Tox. 2 *
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationStrychnidin-10-one, 2,3-dimethoxy-, [(1R)-1-methylheptyl 1,2-benzenedicarboxylate] (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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