기본 정보
- CAS
95927-67-6- 표준 SMILES
CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1- InChIKey
RJVBVECTCMRNFG-ANKJNSLFSA-N- 분자식
- C78H132O20
- 평균 분자량
- 1,389.9 g/mol
- 단동위원소 질량
- 1,388.9311966
개요
swinholide A has been reported in Theonella swinhoei and Theonella with data available.
이름 및 식별자
- 우선 이름
- Swinholide A
- IUPAC
- (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
- 현지명
- 스윈홀라이드A
- 영어명
- SWINHOLIDE A
- 분자식
- C78H132O20
- 분자량
- 1389.87
이름 및 동의어
swinholide a95927-67-6DTXSID00893515(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis((2S,3S,4S)-3-hydroxy-6-((2S,4R,6S)-4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl)-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo(39.3.1.119,23)hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dioneRefChem:890088DTXCID001323536(5E,7E)-3,13,15-trihydroxy-11-(3-hydroxy-6-((2R,4S,6R)-4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl)-17-methoxy-6,12,16-trimethyl-10,23-dioxabicyclo(17.3.1)tricosa-5,7,21-trien-9-one(5E,7E)-3,13,15-trihydroxy-11-(3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl)-17-methoxy-6,12,16-trimethyl-10,23-dioxabicyclo(17.3.1)tricosa-5,7,21-trien-9-one
물성
구조 계산 물성
- XLogP
- 10.5
- 극성 표면적
- 288 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 98
- 형식 전하
- 0
- 복잡도
- 2,320
물리화학적 성질
- 끓는 점
- 1249.8 · 1249.8±65.0 °C(Predicted)
- 밀도
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- 저장 조건
- 20 °C · −20°C
- 용해도
- DMSO: Soluble; Ethanol: Soluble; Methanol: Soluble
- 물리적 상태
- An oil
- 산도 계수 (pKa)
- 14.05 · 14.05±0.70(Predicted)
- 색상
- 무색 오일
- InChIKey
- RJVBVECTCMRNFG-ANKJNSLFSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
안전 데이터
- wgk
- 3
- Hazard Classifications
- Aquatic Chronic 4
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Swinholide A, Theonella swinhoei is a cytotoxic agent against a variety of cancer cell lines.
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