기본 정보
- CAS
133524-69-3- 표준 SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
QCOGLDHTESFSPY-BFLUDPMCSA-N- 분자식
- C38H45NO12
- 평균 분자량
- 707.8 g/mol
- 단동위원소 질량
- 707.29417587
이름 및 식별자
- 우선 이름
- 10-Deacetyl-3'-debenzoylpaclitaxel
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- 현지명
- N-데복-도세탁셀
- 영어명
- N-Deboc-Docetaxel
- 분자식
- C38H45NO12
- 분자량
- 707.76
이름 및 동의어
133524-69-3N-Deboc-docetaxelEG6AN1S5YTUNII-EG6AN1S5YT10-Deacetyl-3'-debenzoylpaclitaxel10-Deacetylbaccatin III 13-[BETA(S)-AMINO-ALPHA(R)-HYDROXYPHENYLPROPIONATE]10-DEACETYLBACCATIN III 13-[.BETA.(S)-AMINO-.ALPHA.(R)-HYDROXYPHENYLPROPIONATE]BENZENEPROPANOIC ACID, .BETA.-AMINO-.ALPHA.-HYDROXY-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.S)-10-DEACETYLBACCATIN III 13-(BETA(S)-AMINO-ALPHA(R)-HYDROXYPHENYLPROPIONATE)BENZENEPROPANOIC ACID, BETA-AMINO-ALPHA-HYDROXY-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (ALPHAR,BETAS)-Benzenepropanoic acid, beta-amino-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-RefChem:197110
이름 더 보기
N-데복-도세탁셀Docetaxel Impurity 40N-Debenzoyl-10-deacetylpaclitaxel10-Desacetyl-N-debenzoylpaclitaxelN-De(tert-butoxycarbonyl)-10-deacetyldocetaxel(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(Acetyloxy)-15-[[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy]-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0(3,10).0(4,7)]heptadec-13-en-2-yl benzoate(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-ylbenzoateDocetaxel impurity 3/N-DesBoc Docetaxel/10-Desacetyl-N-debenzoylpaclitaxel/(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12
De-Boc-DocetaxelN-DesBoc DocetaxelDocetaxel Impurity 19[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoateDocetaxel Impurity 68CHEMBL2096757SCHEMBL14008458
데이터베이스 식별자
- CAS
133524-69-3- PubChem CID
- 11422650
- ChEMBL
CHEMBL2096757- UNII
- EG6AN1S5YT
- EC Number
- 813-115-3
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 212 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 51
- 형식 전하
- 0
- 복잡도
- 1,430
물리화학적 성질
- 녹는점
- 150 °C · >150°C (dec.)
- 끓는 점
- 846 · 846.0±65.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 10.19 · 10.19±0.45(Predicted)
- 색상
- 흰색에서 황백색까지
- 안정성
- 흡습성
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P280, P318, P405, 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 CategoriesRepr. 2 (100%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H361
화학 및 산업
응용 분야
용도N-DesBoc Docetaxel is an impurity in the synthesis of Docetaxel (D494420), a semisynthetic derivative of Paclitaxel. An antimitotic agent that promotes the assembly of micro-tubules and inhibits their de-polymerization to free tubulin. An antine oplastic.
공급사45 곳
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
深圳市洛克医药科技有限公司13128912434 · [email protected]
HONG KONG IPURE BIOLOGY CO.,LIMITED86 18062405514 18062405514 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳卓越生物医药科技有限公司26050679 18318671572 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
湖北阡陌生物科技有限公司0711-3812399 18062309155 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
武汉普世达生物科技有限公司18163336578 · [email protected]
深圳市华信医药科技有限公司15671363360 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
扬州长华生物科技有限公司15189846850 13815846020 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
四川恒诚致远生物科技有限公司18113192475 18113192475 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
郑州艾克姆化工有限公司13303867194 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
上海佰世凯生物科技有限公司021-20908456 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
卡托研究化学公司+86-020-81960175-877 4000-868-328;4000-868-328 · [email protected]
泰兴市海川生物科技有限公司19353112242 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
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