Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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

Related substances