기본 정보
- CAS
915972-17-7- 표준 SMILES
C[C@]1(COC(=O)C2CC2)[C@@H]2C[C@H](O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C1CC1- InChIKey
LRZWFURXIMFONG-HRSIRGMGSA-N- 분자식
- C33H39NO9
- 평균 분자량
- 593.7 g/mol
- 단동위원소 질량
- 593.26248183
개요
Afidopyropen is an organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has a role as a TRPV channel modulator, an insecticide and an agrochemical. It is a member of pyridines, a secondary alcohol, an organic heterotetracyclic compound and a cyclopropanecarboxylate ester.
이름 및 식별자
- 우선 이름
- Afidopyropen
- IUPAC
- [(1S,2S,5S,6R,7R,9S,10S,18R)-5-(cyclopropanecarbonyloxy)-9,18-dihydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate
- 영어명
- afidopyropen
- 분자식
- C33H39NO9
- 분자량
- 593.66
이름 및 동의어
Afidopyropen915972-17-7YU794E7QE1ME-53431,11-Di-o-cyclopropanecarbonyl-1,7,11-trideacetylpyripyropene ACHEBI:133859DTXSID00896889Cyclopropanecarboxylic acid, ((3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-((cyclopropylcarbonyl)oxy)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-6,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-2H,11H-naphtho(2,1-b)pyrano(3,4-E)pyran-4-yl)methyl esterRefChem:110006DTXCID001326342Afidopyropen [ISO]UNII-YU794E7QE1
이름 더 보기
[(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-(cyclopropanecarbonyloxy)-6,12-dihydroxy-4,6a,12btrimethyl-11-oxo-9-(pyridin-3-yl)-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-11H,12Hbenzo[f]pyrano[4,3-b]chromen-4-yl]methylcyclopropanecarboxylateInscalisAfidopyropen (Standard)Afidopyropen 100 μg/ml AcetonitrileAfidopyropen 100 μg/mL in AcetonitrileCyclopropanecarboxylic acid, [(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-[(cyclopropylcarbonyl)oxy]-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-6,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-4-yl]methyl ester
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 141 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,270
실험 및 물리화학적 성질
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
Pesticide (Afidopyropen ) -> USDA PDB
물리화학적 성질
- 끓는 점
- 742.1 · 742.1±60.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 증기압
- 0 Pa · 0Pa at 25℃
- 물리적 상태
- Solid:particulate/powder
- 산도 계수 (pKa)
- 11.78 · 11.78±0.70(Predicted)
- LogP
- 3.45 at · 3.45 at 25.2℃ and pH7.34-7.74
- 표면장력
- 49.7 mN/m · 49.7mN/m at 100.1mg/L and 20℃
- EPA
- Afidopyropen (915972-17-7)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 150 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Afidopyropen is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Status: Active Update: 15-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21194
Hazard Classes and CategoriesAquatic Chronic 1 (100%)
독성 정보
RAIS Toxicity Values
0.16
OPP
0.08
OPP
EPA Human Health Benchmarks for Pesticides
Afidopyropen
0.16
4500
Females 13-49 yrs
0.08
500
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H410
화학 및 산업
공급사24 곳
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
上海艾梯西生物科技有限公司18721763493 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
重庆乾泰医药研究院有限公司17864179792 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
天津荣燊化工有限公司18317763565; 18317763565 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
重庆乾泰医药研究院有限公司15862471140 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
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