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Basic information
- CAS
119813-87-5- Standard SMILES
COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@@H]21- InChIKey
JKDBLHWERQWYKF-JLSDUUJJSA-N- Molecular formula
- C18H26N2O3S
- Average molar mass
- 350.5 g/mol
- Monoisotopic mass
- 350.16641387
Names & identifiers
- Preferred name
- Delequamine
- IUPAC
- (8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
- English name
- Delequamine
- Molecular formula
- C18H26N2O3S
- Molecular weight
- 350.48
Names & synonyms
Delequamine119905-05-4DMMINDelecuaminaL37HF85G8SRS-153855,8,8a,9,10,11,12,12a,13,13a-Decahydro-3-methoxy-12-(methylsulfonyl)-6H-isoquino(2,1-g)(1,6)naphthyridinedelequaminumRefChem:919815119813-87-5Delequamine [INN]RS 15385-197
Show more names
RS-42206RS-15385-197(8aR)-5,8,8aα,9,10,11,12,12aα,13,13aα-Decahydro-12-(methylsulfonyl)-3-methoxy-6H-isoquino[2,1-g][1,6]naphthyridine(8aR)-3-Methoxy-12-(methylsulfonyl)-5,8,8aα,9,10,11,12,12aα,13,13aα-decahydro-6H-isoquino[2,1-g][1,6]naphthyridine6H-Isoquino[2,1-g][1,6]naphthyridine, 5,8,8a,9,10,11,12,12a,13,13a-decahydro-3-methoxy-12-(methylsulfonyl)-, (8aR,12aS,13aS)-
(8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridineUNII-L37HF85G8Srel-DelequamineRS 15385DELEQUAMINE [WHO-DD]CHEMBL163911orb1701635orb1944838
Database identifiers
- CAS
119813-87-5、119905-05-4
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 561
Physicochemical properties
- Boiling point
- 507.476 · 507.476±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.3 · 1.300±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.696 · 7.696±0.20(predicted)
- FDA UNII
- 37 HF85G8S · L37HF85G8S
Chemistry & industry
Applications
UsesImpotence therapy adjunct.
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
2 records
Compound notes
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