5-O-デメチル-22,23-ジヒドロ-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

Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-

HCID 6321425CAS 70209-81-3

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(CC[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: VARHUCVRRNANBD-PVVXTEPVSA-N
分子式: C47H72O14
平均分子量: 861.1 g/mol
単同位体質量: 860.49220698

概要

22,23-dihydroavermectin B1b is a macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. It is a macrocyclic lactone and a spiroketal. It is functionally related to an avermectin B1b.

名称と識別子

優先名称: Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-
IUPAC: (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
現地名: 5-O-デメチル-22,23-ジヒドロ-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 A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-
分子式: C47H72O14
分子量: 861.07

名称と別名

Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-RefChem:560403Ivermectin B1bAvermectin H2B1b70209-81-3Ivermectin Component B1bdihydroavermectin B1b22,23-dihydroavermectin B1b0W28CYI3TU(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-oneC47H72O14UNII-0W28CYI3TU

名称をさらに表示

5-O-デメチル-25-デ(1-メチルプロピル)-22,23-ジヒドロ-25-(1-メチルエチル)アベルメクチンA1a22,23-ジヒドロアベルメクチンB1bイベルメクチンH2B1bイベルメクチンB1b5-O-デメチル-22,23-ジヒドロ-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ジヒドロアベルメクチンB1b22,23-ジヒドロ-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A1a22,23-ジヒドロ-34-ノル-5-O-デメチルアベルメクチンA1a22,23-ジヒドロエバーメクチンB1bジヒドロエバーメクチンB1b2,23-ジヒドロアベルメクチンB1b22,23-ジヒドロ-34-ノル-5-O-デメチルエバーメクチンA1a5-O-デメチル-22,23-ジヒドロ-25-デ(1-メチルプロピル)-25-イソプロピルエバーメクチンA1a5-O-デメチル-25-デ(1-メチルプロピル)-22,23-ジヒドロ-25-(1-メチルエチル)エバーメクチンA1a22,23-ジヒドロ-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A1a(1'R,2R,4'S,5S,6R,8'R,12'S,13'S,16'Z,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)-3',7',19'-トリオキサスピロ[オキサン-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Component B1bIvermectinH2B1b22,23- dihydroavermectin B1b (Ivermectin B1b)22,23-Dihydro-34-nor-5-O-demethylavermectin A1aDihydroaverMectin B1b, 22,23-DihydroaverMectin B1b22,23-Dihydro-5-O-demethyl-25-de(1-methylpropyl)-25-isopropylavermectin A1a

Stromectol (TN)Soolantra (TN)EINECS 274-384-5Sklice (TN)H2B1bIvermectin (JAN/USP/INN)SCHEMBL313003DTXSID3023182

データベース識別子

CAS: 70209-81-3
PubChem CID: 6321425
DTXSID: DTXSID3023182
ChEBI: CHEBI:63943
UNII: 0W28CYI3TU
EC Number: 274-384-5

物性

構造計算による物性

XLogP: 3.8
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: 1,660

物理化学的性質

沸点: 934.1 · 934.1±65.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: DMF: Soluble; DMSO: Soluble; Ethanol: Soluble; Methanol: Soluble
外見: A solid
酸解離定数(Pka): 12.42 · 12.42±0.70(Predicted)
色: White to off-white
安定性: Temperature sensitive
InChIKey: VARHUCVRRNANBD-PVVXTEPVSA-N

安全と法規制

危険有害性情報

Regulatory Information · 1 件

Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

安全データ

ridadr: 2588
hazard_class: 6.1(a)
packing_group: II

化学と産業

応用分野

使用Ivermectin B1b (dihydroavermectin B1b) is the minor component (

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浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

補足説明

定義ChEBI: A macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin.