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

部分構造検索類似構造を探す

基本情報

標準SMILES: COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIKey: RMRJXGBAOAMLHD-UHFFFAOYSA-N
分子式: C29H41NO4
平均分子量: 467.6 g/mol
単同位体質量: 467.30355879

概要

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

名称と識別子

優先名称: 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

名称と別名

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

名称をさらに表示

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))-

データベース識別子

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

物性

構造計算による物性

XLogP: 5
極性表面積: 62.2 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 34
形式電荷: 0
複雑度: 869

実験および物理化学的性質

DrugsPharmaceuticals

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)