17-(Cyclopropylmethyl)-18-(2-hydroxy-3,3-dimethylbutan-2-yl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol

HCID 2476CAS 136781-89-0
Substructure searchFind similar structures

Basic information

Standard SMILES
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIKey
RMRJXGBAOAMLHD-UHFFFAOYSA-N
Molecular formula
C29H41NO4
Average molar mass
467.6 g/mol
Monoisotopic mass
467.30355879

Overview

See also: Buprenorphine (annotation moved to); Buprenorphine Hydrochloride (annotation moved to) ... View More ...

Names & identifiers

Preferred name
17-(Cyclopropylmethyl)-18-(2-hydroxy-3,3-dimethylbutan-2-yl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
IUPAC
5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

Names & synonyms

DTXSID6086064717-(cyclopropylmethyl)-18-(2-hydroxy-3,3-dimethylbutan-2-yl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-olRefChem:1057603DTXCID30197311RX 6029MCHEMBL3580442SCHEMBL10031247SCHEMBL29473424RMRJXGBAOAMLHD-UHFFFAOYSA-N136781-89-0LFA78189NS00076923
Show more names
L001234Buprenorphine-d4 (cyclopropyl-2,2,3,3-d4) hydrochloride(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol[5.alpha.,7.alpha.(S)]-17-(Cyclopropylmethyl)-.alpha.-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-.alpha.-methyl-6,14-ethenomorphinan-7-methanol6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-.alpha.-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-.alpha.-methyl-, (5-.alpha.,7-.alpha.-(S))-

Database identifiers

CAS
136781-89-0
PubChem CID
2476
DTXSID
DTXSID60860647
ChEMBL
CHEMBL3580442
EC Number
802-948-8

Properties

Computed structural properties

XLogP
5
Topological polar surface area
62.2 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
5
Heavy atoms
34

Experimental & physicochemical properties

DrugsPharmaceuticals

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Related reactions

1 records
New reaction record

Linked notes

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