Basic information
- CAS
142546-53-0- Standard SMILES
C#C[C@@]1(OC(=O)C[N+]2(C)CCOCC2)CC2CCC3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C#C)OC(=O)C[N+]3(C)CCOCC3)[C@@]2(C)C1.[I-].[I-]- InChIKey
GTQPANYGGRGPBN-JJQJIEFNSA-L- Molecular formula
- C36H54I2N2O6
- Average molar mass
- 864.6 g/mol
- Monoisotopic mass
- 864.20713
Names & identifiers
- Preferred name
- A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, bis((4-methylmorpholinum-yl)acetate), diiodide, (2-beta,5-alpha,17-alpha)-
- IUPAC
- [(2R,3aS,3bS,5aS,6R,8aS)-2,6-diethynyl-3a,5a-dimethyl-2-[2-(4-methylmorpholin-4-ium-4-yl)acetyl]oxy-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate diiodide
Names & synonyms
142546-53-0A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, bis((4-methylmorpholinum-yl)acetate), diiodide, (2-beta,5-alpha,17-alpha)-A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, bis((4-methylmorpholinium-4-yl)acetate), diiodide, (2beta,5alpha,17alpha)-DTXSID509315174,4'-{(1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl)bis[oxy(2-oxoethane-2,1-diyl)]}bis(4-methylmorpholin-4-ium) diiodide4,4'-{[(1R,3aS,7R,8aS,8bS,10aS)-1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(4-methylmorpholin-4-ium) diiodide
Database identifiers
- CAS
142546-53-0- PubChem CID
- 3072452
- DTXSID
DTXSID50931517
Properties
Computed structural properties
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,250
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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