(Z)-Ixabepilone
기본 정보
- CAS
1220999-07-4- 표준 SMILES
C/C(=C/c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1- InChIKey
FABUFPQFXZVHFB-UFMFRQELSA-N- 분자식
- C27H42N2O5S
- 평균 분자량
- 506.7 g/mol
- 단동위원소 질량
- 506.28144362
이름 및 식별자
- 우선 이름
- (Z)-Ixabepilone
- IUPAC
- (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(Z)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
- 영어명
- Ixabepilone Impurity 2（(Z)-Ixabepilone）
- 분자식
- C27H42N2O5S
- 분자량
- 506.7
이름 및 동의어
(Z)-Ixabepilone1220999-07-47G06YGB3VGBMS 590113(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((1Z)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-17-oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione17-Oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((1Z)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S,3S,7S,10R,11S,12S,16R)-UNII-7G06YGB3VGSCHEMBL1890342EX-A15356(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((Z)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione(Z)-Ixabepilone; 17-Oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1Z)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)-; (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1Z)-1-methyl-Ixabepilone Impurity 2
이름 더 보기
Ixabepilone Impurity 2（(Z)-Ixabepilone）17-Oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1Z)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)-
데이터베이스 식별자
- CAS
1220999-07-4- PubChem CID
- 87307585
- UNII
- 7G06YGB3VG
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 140 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 817
물리화학적 성질
- 끓는 점
- 697.8 · 697.8±55.0 °C(Predicted)
- 밀도
- 1.122 · 1.122±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.73 · 13.73±0.70(Predicted)
화학 및 산업
응용 분야
용도(Z)-Ixabepilone is an impurity of Ixabepilone (I941990), which is an anti-tumor agent used in the treatment of patients suffering from solid tumors, such as metastatic breast cancer.
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