10-Desacetylbaccatin III

HCID 125001

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 32981-86-5
표준 SMILES: CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
InChIKey: YWLXLRUDGLRYDR-UHFFFAOYSA-N
분자식: C29H36O10
평균 분자량: 544.6 g/mol

개요

10-deacetylbaccatin has been reported in Taxus sumatrana, Taxus baccata, and other organisms with data available.

이름 및 식별자

우선 이름: 10-Desacetylbaccatin III
IUPAC: (4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
영어명: 10-Deacetylbaccatin III
분자식: C29H36O10
분자량: 544.59

이름 및 동의어

10-Desacetylbaccatin IIIRefChem:1057218(4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate10-DEACETYLBACCATIN-IIIMLS002702103NSC25167792999-93-410-Deacetyl baccatin III7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-,[2aR-(2aa,4b,4aa,6b,9a,11a,12a,12aa,12ba)]-8-epi-10-Deacety Baccatin IIIC29H36O1010-DAB III

이름 더 보기

10-DAB10-DEACETYLBACCATIN10-DAB Ⅲ10-DAB-III1-Deacetylbaccatin IIIDocetaxel EP Impurity E10-Deacetyl Baccatin lllóNH2484110DBA III

MFCD00132913Tetrol fr. Taxus BrevifoliaSCHEMBL432541CHEMBL1713307YWLXLRUDGLRYDR-UHFFFAOYSA-NXGA01816s2409STL565984

데이터베이스 식별자

CAS: 32981-86-5
PubChem CID: 125001
ChEMBL: CHEMBL1713307

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 160 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 10
회전 가능 결합 수: 5
무거운 원자 수: 39
형식 전하: 0
복잡도: 1,090

물리화학적 성질

녹는점: 231 · 231-236 °C
끓는 점: 717 ℃ · 717℃
밀도: 1.2007 · 1.2007 (rough estimate)
굴절률: 1.5376 · 1.5376 (estimate)
인화점: 110 ° · >110°(230°F)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올: 용해성, 투명, 무색(5 mg + 0.1 mL MeOH)
물리적 상태: 가루
산도 계수 (pKa): 11.5 · 11.50±0.70(Predicted)
색상: 하얀색
수용성: 불용성
InChIKey: YWLXLRUDGLRYDR-IYNRKYTHSA-N
SMILES: O1C[C@@]2(OC(C)=O)[C@@]3([H])[C@H](OC(=O)C4=CC=CC=C4)[C@@]4(O)C(C)(C)C(=C(C)[C@@H](O)C4)[C@@H](O)C(=O)[C@]3(C)[C@@H](O)C[C@@]12[H]
LogP: 0.156 · 0.156 (est)

화학적 성질

10-Deacetylbaccatin III is White Solid

안전 및 규제

안전 데이터

wgk: 3
ridadr: 1544
HS 번호: 29329990
risk_code: 23/24/25
hazard_code: T
safety_code: 45-38-36/37/39-28A-24/25
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT RE 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

용도10-Deacetylbaccatin III is a intermediate in the synthesis of Taxol and derivatives

일반 설명10-Deacetylbaccatin III, also known as Paclitaxel Impurity 19, is an impurity of Paclitaxel. Paclitaxel is a chemotherapy drug. Chemotherapy is a treatment that destroys cancer cells using anti-cancer drugs. Paclitaxel is the non-branded name of the drug, but you may hear it called by one of its brand names such as Taxol. Some people are given a drug called nab-paclitaxel (Abraxane).

상·하류 제품 정보

하류 제품

7,10-Dimethoxy-10-DAB III

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

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