5-O-デメチル-25-デ(1-メチルプロピル)-25-イソプロピルアベルメクチンA1a

Abamectin B1B

HCID 6858005CAS 65195-56-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIKey: ZFUKERYTFURFGA-PVVXTEPVSA-N
分子式: C47H70O14
平均分子量: 859 g/mol
単同位体質量: 858.47655692

概要

Avermectin B1b is an avermectin.

名称と識別子

優先名称: Abamectin B1B
IUPAC: (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-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-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
現地名: 5-O-デメチル-25-デ(1-メチルプロピル)-25-イソプロピルアベルメクチンA1a
英語名: Avermectin B1b
分子式: C47H70O14
分子量: 859.05

名称と別名

Avermectin B1bAbamectin B1babamectin component B1bAbamectin komponente B1bUNII-W8DT67027WAntibiotic C 076B(sub 1b)W8DT67027WEINECS 265-611-9Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-25-(1-methylethyl)-IVERMECTIN IMPURITY B (EP IMPURITY)IVERMECTIN IMPURITY B [EP IMPURITY]RefChem:6605

名称をさらに表示

5-O-デメチル-25-デ(1-メチルプロピル)-25-イソプロピルアベルメクチンA1aアベルメクチンB1b抗生物質C-076B1bアベルメクチンB1B 100ΜG/MLアルベメクチン B1b(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-ジヒドロキシ-12'-{[(2R,4S,5S,6S)-4-メトキシ-5-{[(2S,4S,5R,6S)-4-メトキシ-5,6-ジメチルオキサン-2-イル]オキシ}-6-メチルオキサン-2-イル]オキシ}-5,11',13',22'-テトラメチル-6-(プロパン-2-イル)-5,6-ジヒドロ-3',7',19'-トリオキサスピロ[ピラン-2,6'-テトラシクロ[15.6.1.14,8.020,24]ペンタコサン]-10',14',16',22'-テトラエン-2'-オンアバメクチンB1b4′′α-メチル-4′′-デオキシ-5-O-デメチル-34-ノルエバーメクチンA1a4′′α-メチル-4′′-デオキシ-5-O-デメチル-34-ノルアベルメクチンA1aエバーメクチンB1b(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-ジヒドロキシ-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-ヒドロキシ-4-メトキシ-6-メチルオキサン-2-イル]オキシ}-4-メトキシ-6-メチルオキサン-2-イル]オキシ}-5,11',13',22'-テトラメチル-6-(プロパン-2-イル)-5,6-ジヒドロ-3',7',19'-トリオキサスピロ[ピラン-2,6'-テトラシクロ[15.6.1.14,8.020,24]ペンタコサン]-10',14',16',22'-テトラエン-2'-オン5-O-デメチル-25-デ(1-メチルプロピル)-25-イソプロピルエバーメクチンA1aC-076B1bAviparazine B1bAntibiotic C-076B1bDolamectin Impurity 2Ivermectin Impurity B(EP)Ivermectin - Impurity B (EP/BP)Avermectin B1b 100 μg/ml Acetonitrile

265-611-965195-56-4Ivermectin EP Impurity BC47H70O14AvermectinB1bAbamectin B1b (~90%)(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-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-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one5-O-Demethyl-25-de(1-methylpropyl)-25-(1-methylethyl)avermectin A1a

データベース識別子

CAS: 65195-56-4
PubChem CID: 6858005
DTXSID: DTXSID4058239
ChEMBL: CHEMBL2079552
ChEBI: CHEBI:29537
UNII: W8DT67027W
EC Number: 265-611-9
Nikkaji: J33.375A

物性

構造計算による物性

XLogP: 3.5
極性表面積: 170 Å²
水素結合供与体数: 3
水素結合受容体数: 14
回転可能結合数: 7
重原子数: 61
形式電荷: 0
複雑度: 1,710

実験および物理化学的性質

DrugsPharmaceuticals -> Antibiotics

LipidsPolyketides [PK] -> Macrolides and lactone polyketides [PK04]

PesticidesAcaricides, Insecticides

物理化学的性質

沸点: 934.6 · 934.6±65.0 °C(Predicted)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: Soluble in DMSO
外見: solid
酸解離定数(Pka): 12.42 · 12.42±0.70(Predicted)
色: white
安定性: Unstable in Solution, Very Hygroscopic
InChIKey: ZFUKERYTFURFGA-VMROQZAPNA-N
EPAの化学物質情報: 1 b · Avermectin B1b (65195-56-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300+H330 (96.6%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]

P203, P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 29 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. 2 (100%)

毒性情報

Health EffectsAvermectins are neurotoxic and have reproductive and developmental effects. (L1826)

Toxicity SummaryIt has low solubility in water and extensive non-specific binding. It opens GABA-insensitive chloride channels, reducing membrane resistance and increasing conductance inward. (T10)

Signs and SymptomsAvermectins cause irritation of skin and eyes, central nervous system depression (incoordination, tremors, lethargy, excitation, pupil dilation, coma), vomiting, convulsions and/or tremors, and respiratory failure at high doses. (L1826)

Carcinogen ClassificationNot listed by IARC.

安全データ

ridadr: 2588
消防法: 危険物第4類第一石油類(水溶性)
hazard_class: 6.1(a)
packing_group: II
毒劇物取締法: 劇物

化学と産業

用途と製造

UsesActive ingredient in some commercial ant bait traps. (L829)

Use ClassificationAcaricides, Insecticides

応用分野

使用Avermectin B1b is the minor component (

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