기본 정보
- CAS
201049-37-8- 표준 SMILES
C/C(=C\c1csc(CO)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1- InChIKey
FCCNKYGSMOSYPV-OKOHHBBGSA-N- 분자식
- C26H39NO7S
- 평균 분자량
- 509.7 g/mol
- 단동위원소 질량
- 509.24472376
개요
Epothilone E is an epothilone.
이름 및 식별자
- 우선 이름
- Epothilone E
- IUPAC
- (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
- 영어명
- epothilone E
- 분자식
- C26H39NO7S
- 분자량
- 509.66
이름 및 동의어
epothilone E201049-37-8epothilone-EUK5H6YZZ8A(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-((E)-1-(2-(hydroxymethyl)-1,3-thiazol-4-yl)prop-1-en-2-yl)-8,8,10,12-tetramethyl-4,17-dioxabicyclo(14.1.0)heptadecane-5,9-dioneRefChem:921061(-)-Epothilone E(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-3-((1E)-2-(2-(hydroxymethyl)-4-thiazolyl)-1-methylethenyl)-8,8,10,12-tetramethyl-4,17-dioxabicyclo(14.1.0)heptadecane-5,9-dione4,17-Dioxabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-3-((1E)-2-(2-(hydroxymethyl)-4-thiazolyl)-1-methylethenyl)-8,8,10,12-tetramethyl-, (1S,3S,7S,10R,11S,12S,16R)-Epothilon EUNII-UK5H6YZZ8A
이름 더 보기
epothilone E USP/EP/BP[4S,7R,8S,9S,13R,14S,16S(E)]-13,14-Epoxy-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-[2-(hydroxymethyl)thiazol-4-yl]-1-methylvinyl]-1-oxacyclohexadecane-2,6-dione(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-14-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,7,9,9-tetramethyl-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 158 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 788
물리화학적 성질
- 끓는 점
- 715.5 · 715.5±60.0 °C(Predicted)
- 밀도
- 1.187 · 1.187±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.15 · 13.15±0.10(Predicted)
화학 및 산업
응용 분야
용도Epothilone E is a related compound of Epothilones, which are a novel class of antineoplastic agents with antitubulin activity. In addition, Epothilones utilize a similar mechanism of action to that of taxanes and are less susceptible to multidrug resistance caused by P-glycoprotein. Studies showed that Epothilones exhibit antitumor activity against human cancer cells that are taxane-resistant.
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