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

HCID 6321425CAS 70209-81-3
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기본 정보

표준 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
분자식
C47H72O14
평균 분자량
861.1 g/mol
단동위원소 질량
860.49220698

개요

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.

이름 및 식별자

우선 이름
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
영어명
Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-
분자식
C47H72O14
분자량
861.07

이름 및 동의어

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
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
3.8
극성 표면적
170 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
14
회전 가능 결합 수
7
무거운 원자 수
61

물리화학적 성질

끓는 점
934.1 · 934.1±65.0 °C(Predicted)
밀도
1.24 · 1.24±0.1 g/cm3(Predicted)
저장 조건
-20 °C · Store at -20°C
용해도
DMF: Soluble; DMSO: Soluble; Ethanol: Soluble; Methanol: Soluble
물리적 상태
고체
산도 계수 (pKa)
12.42 · 12.42±0.70(Predicted)

안전 및 규제

유해성 정보

Regulatory Information · 1건

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.

안전 데이터

ridadr
2588
포장분류
II
위험 등급
6.1(a)

화학 및 산업

응용 분야

용도Ivermectin B1b (dihydroavermectin B1b) is the minor component (

공급사31 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

추가 설명

정의ChEBI: 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.

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