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Reference substances

Reference substances

IUPAC name:
(2S)-(5,7)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,6-dimethoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-17-carbonitrile

Inventory

CAS number:
16614-60-1
Synonyms
Names:
Buprenorphine Stage 4
CMB
Identifier:
EC number
605-429-2
Identifier:
IUPAC name
(2S)-(5α,7α)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-3,6-dimethoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-17-carbonitrile
Identifier:
other: SMILES notation
N#CN1CC[C@@]45c6c2ccc(OC)c6O[C@H] 5[C@]3(OC)C(C[C@@]4([C@H] 1C2)CC3)[C@@](O)(C)C(C)(C)C
(2S)-2-(17-carbonitrile-3,6-dimethoxy-4,5α-epoxy-6α,14-ethano-14α-morphinan-7α-yl)-3,3-dimethylbutan-2-ol

Molecular and structural information

Molecular formula:
C27H36N2O4
Molecular weight:
ca. 452.6
SMILES notation:
COc1ccc2CC3N(CCC45C(Oc1c24)C6(CCC35CC6C(C)(O)C(C)(C)C)OC)C#N
InChl:
InChI=1S/C27H36N2O4/c1-23(2,3)24(4,30)18-14-25-9-10-27(18,32-6)22-26(25)11-12-29(15-28)19(25)13-16-7-8-17(31-5)21(33-22)20(16)26/h7-8,18-19,22,30H,9-14H2,1-6H3
Structural formula:
Chemical structure

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