CAS 78432-77-6 10-Deacetyltaxol (HCID 155831)

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기본 정보

CAS: 78432-77-6
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](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: TYLVGQKNNUHXIP-MHHARFCSSA-N
분자식: C45H49NO13
평균 분자량: 811.9 g/mol
단동위원소 질량: 811.32039063

개요

Deacetyltaxol is a taxane diterpenoid.

이름 및 식별자

우선 이름: 10-Deacetyltaxol
IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-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
영어명: Deacetyltaxol
분자식: C45H49NO13
분자량: 811.87

이름 및 동의어

10-Deacetyltaxol78432-77-610-Deacetylpaclitaxel10-deacetyl-paclitaxelB77R96LJLK10-Deacetyl-7-epitaxol[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-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] benzoateDTXSID00999763Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 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, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphar*,betas*),11alpha,12alpha,12aalpha,12balpha))-NSC656201((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-((2R,3S)-3-benzamido-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) benzoateBenzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 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, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 215 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 13
회전 가능 결합 수: 12
무거운 원자 수: 59
형식 전하: 0
복잡도: 1,680

물리화학적 성질

녹는점: 182 · 182-184C
끓는 점: 959.5 · 959.5±65.0 °C(Predicted)
밀도: 1.41 · 1.41±0.1 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 11.31 · 11.31±0.70(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChIKey: TYLVGQKNNUHXIP-ROFCLTHDNA-N

화학적 성질

White to Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

안전 데이터

wgk: WGK 3
HS 번호: 29329990
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

출처A taxane derivative obtained from Catharanthus roseus.

상·하류 제품 정보

상류 원료

공급사100 곳

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

成都曼思特生物科技有限公司18010516991 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

南京普怡生物科技有限公司13814510036 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

화합물 노트

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10-Deacetyltaxol