시모사이클린D8
[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11R)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
기본 정보
- CAS
301845-97-6- 표준 SMILES
CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@@H](O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O- InChIKey
PLEGMCYXNQPJNV-JIEXBSPMSA-N- 분자식
- C46H42ClNO18
- 평균 분자량
- 932.3 g/mol
- 단동위원소 질량
- 931.2090412
이름 및 식별자
- 우선 이름
- [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11R)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
- IUPAC
- [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11R)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
- 현지명
- 시모사이클린D8
- 영어명
- simocyclinone D8
- 분자식
- C46H42ClNO18
- 분자량
- 932.28
이름 및 동의어
CHEMBL1235969[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11R)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoateC46H42ClNO18orb2645993SCHEMBL30871691BDBM50395674MFCD28899076TN8012HY-125117CS-0089365[(2R,3R,4R,6R)-3-acetoxy-2-methyl-6-[(1S,2R,7R,9S,10S,11R)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]tetrahydropyran-4-yl] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxo-chromen-3-yl)amino]-10-oxo-deca-2,4,6,8-tetraenoate시모사이클린D8
이름 더 보기
simocyclinone D8Simocyclinone D8, Topoisomerase I and II inhibitor
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 306 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 2,250
물리화학적 성질
- 끓는 점
- 1161.9 · 1161.9±65.0 °C(Predicted)
- 밀도
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
- 물리적 상태
- 노란색 가루.
- 색상
- 노란색
화학 및 산업
응용 분야
용도Simocyclinone D8 is an inhibitor of DNA Gyrase.
공급사9 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京杜莱生物技术有限公司025-84699383-8003;025-846993838003-8003 18013301590 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
西安莱茵生物科技有限公司86-(0)29-85992781 17792393971 · [email protected]
Novachemistry44-20819178-90 02081917890 · [email protected]
Aladdin Scientific[email protected]
上海同田生物技术有限公司021-51320588 · [email protected]
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