依维菌素杂质3

Avermectin B2A

HCID 6441103CAS 135680-93-2
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基本信息

标准SMILES
CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
InChIKey
CWGATOJEFAKFBK-PDVFGPFMSA-N
分子式
C48H74O15
平均分子量
891.1 g/mol
单同位素质量
890.50277167

概述

avermectin B2a has been reported in Streptomyces avermitilis with data available.

名称与标识

首选名称
Avermectin B2A
IUPAC
(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
中文名
依维菌素杂质3
英文名
avermectin B2a
分子式
C48H74O15
分子量
891.11

名称与别名

Avermectin B2a65195-57-5FUJ4Z758WBDTXSID90860913(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-oneAvermectin A1a, 5-O-demethyl-22,23-dihydro-23-hydroxy-, (23S)-L-676897(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-((2S)-butan-2-yl)-4',21,24-trihydroxy-12-((2R,4S,5S,6S)-5-((2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-5',11,13,22-tetramethylspiro(3,7,19-trioxatetracyclo(15.6.1.14,8.020,24)pentacosa-10,14,16,22-tetraene-6,2'-oxane)-2-oneRefChem:560405DTXCID201511426(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-4',21,24-trihydroxy-12-((2R,4S,5S,6S)-5-((2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-5',11,13,22-tetramethylspiro(3,7,19-trioxatetracyclo(15.6.1.14,8.020,24)pentacosa-10,14,16,22-tetraene-6,2'-oxane)-2-oneC48H74O15
展开更多名称
依维菌素杂质3伊维菌素杂质C阿维菌素B2A伊维菌素杂质5伊维菌素EP杂质C伊维菌素EP杂质7伊维菌素EP杂质C(阿维菌素B2A)伊维菌素杂质3 (伊维菌素EP杂质C)Ivermectin Impurity CIvermectin EP Impurity C (Avermectin B2a)C-076B2aAntibiotic C-076B2aIvermectin EP Impurity7Ivermectin Impurity C(EP)Ivermectin Impurity 3(Ivermectin EP Impurity C)(23S)-5-O-Demethyl-22,23-dihydro-23-hydroxyAvermectin A1a
(23S)-5-O-DEMETHYL-23-HYDROXY-22,23-DIHYDROAVERMECTIN A1A13-epi-Avm B213-epi-Avm B(sub 2)AI3-29543UNII-FUJ4Z758WB(13R,23S)-22,23-Dihydro-5-O-demethyl-23-hydroxyavermectin A(sub 1a)Avermectin A(sub 1a), 22,23-dihydro-5-O-demethyl-23-hydroxy-, (13R,23S)-135680-93-2

数据库标识

CAS
135680-93-2、65195-57-5
PubChem CID
6441103
DTXSID
DTXSID90860913
ChEMBL
CHEMBL264975
UNII
FUJ4Z758WB
EC Number
810-513-9
Nikkaji
J33.376J

性质

结构计算性质

XLogP
3.2
极性表面积
190 Ų
氢键供体
4
氢键受体
15
可旋转键
8
重原子
63

物理化学性质

沸点
966.4 · 966.4±65.0 °C(Predicted)
密度
1.26 · 1.26±0.1 g/cm3(Predicted)
酸度系数(pKa)
12.41 · 12.41±0.70(Predicted)

安全与法规

GHS分类

GHS Classification · 4 条

Danger

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

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 28 reports by companies from 1 notifications to the ECHA C&L Inventory.

危害信息

Hazard Classes and CategoriesAcute Tox. 3 (100%)

相关反应

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