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Methyl (2R,8S)-8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-1H-pyrrolo(3,2-f)quinoline-2-carboxylate

HCID 14192167
새 노트새 반응견적 요청하기인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
118292-35-6
표준 SMILES
COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)C[C@H](Cl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIKey
ILRQRCTVPANBBE-GWQKEKGPSA-N
분자식
C26H26ClN3O8
평균 분자량
544 g/mol
단동위원소 질량
543.1408425

개요

Pyrindamycin B is a pyrroloquinoline.

이름 및 식별자

우선 이름
Methyl (2R,8S)-8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-1H-pyrrolo(3,2-f)quinoline-2-carboxylate
IUPAC
methyl (2R,8S)-8-chloro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
영어명
1H-Pyrrolo3,2-fquinoline-2-carboxylic acid, 8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl-, methyl ester, (2R,8S)-
분자식
C26H26ClN3O8
분자량
543.95

이름 및 동의어

Pyrindamycin B1H-Pyrrolo(3,2-f)quinoline-2-carboxylic acid, 8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl esterMethyl (2R,8S)-8-chloro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylatemethyl (2R,8S)-8-chloro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo(3,2-f)quinoline-2-carboxylateRefChem:925614Methyl (2R,8S)-8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-1H-pyrrolo(3,2-f)quinoline-2-carboxylate118292-35-6orb1708777SCHEMBL19493131CHEBI:225275AKOS040735866DA-67045
이름 더 보기
Brn 5689373Duocarmycin C1ILRQRCTVPANBBE-GWQKEKGPSA-N1H-Pyrrolo(3,2-f)quinoline-2-carboxylic acid, 8-chloro-2,3,6,7,8,9-hex ahydro-4-hydroxy-2-methyl-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbo nyl)-, methyl ester

물성

구조 계산 물성

XLogP
3.5
극성 표면적
139 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
9
회전 가능 결합 수
6
무거운 원자 수
38
형식 전하
0
복잡도
955

물리화학적 성질

끓는 점
805.6 · 805.6±65.0 °C(Predicted)
밀도
1.52 · 1.52±0.1 g/cm3(Predicted)
저장 조건
-20 °C · Store at -20°C
용해도
DMSO에 용해됨
산도 계수 (pKa)
8.79 · 8.79±0.60(Predicted)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

유해성 정보

Regulatory Information · 1건

1H-Pyrrolo3,2-fquinoline-2-carboxylic acid, 8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl-, methyl ester, (2R,8S)-: 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.

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.

A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026)

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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
(2R)-8β-Chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indol-2-ylcarbonyl)-1H-pyrrolo[3,2-f]quinoline-2α-carboxylic acid methyl ester
1H-Pyrrolo3,2-fquinoline-2-carboxylic acid, 8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl-, methyl ester, (2R,8S)-
HY-12459CS-0011403T12591Methyl (2R,8S)-8-chloro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[3,2-f]quinoline-2-carboxylatemethyl (2R,8S)-8-chloro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-]quinoline-2-carboxylate

데이터베이스 식별자

CAS
118292-35-6
PubChem CID
14192167
DTXSID
DTXSID30921012
ChEBI
CHEBI:225275
Nikkaji
J330.491D