(1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) 2-methylbut-2-enoate

HCID 5658CAS 8051-02-3

基本情報

標準SMILES: CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O
InChIKey: DBUCFOVFALNEOO-UHFFFAOYSA-N
分子式: C32H49NO9
平均分子量: 591.7 g/mol
単同位体質量: 591.34073215

概要

(1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbut-2-enoate has been reported in Veratrum viride with data available.

名称と識別子

優先名称: (1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) 2-methylbut-2-enoate
IUPAC: (1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbut-2-enoate

名称と別名

RefChem:1049189(1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) 2-methylbut-2-enoateSCHEMBL30467143DTXSID508616038051-02-3AAA06259NS000084684,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl 2-methylbut-2-enoate

データベース識別子

CAS: 8051-02-3
PubChem CID: 5658
DTXSID: DTXSID50861603
EC Number: 617-100-0

物性

構造計算による物性

XLogP: 0.6
極性表面積: 160 Å²
水素結合供与体数: 6
水素結合受容体数: 10
回転可能結合数: 3
重原子数: 42
形式電荷: 0
複雑度: 1,230

安全と法規制

GHS分類

GHS Classification · 3 件

Warning

H315: Causes skin irritation [Warning Skin corrosion/irritation]

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

危険有害性情報

Hazard Classes and CategoriesEye irritation - category 2