자일로탁솔C,7-(SH)
7-Xylosyltaxol C
기본 정보
- CAS
90332-67-5- 표준 SMILES
CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C- InChIKey
PRSNJXPAQBUJBL-DXKHDLERSA-N- 분자식
- C51H65NO18
- 평균 분자량
- 980.1 g/mol
- 단동위원소 질량
- 979.42016422
개요
7-Xylosyltaxol C has been reported in Taxus wallichiana with data available.
이름 및 식별자
- 우선 이름
- 7-Xylosyltaxol C
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- 현지명
- 자일로탁솔C,7-(SH)
- 영어명
- Xylotaxol c, 7-(SH)
- 분자식
- C51H65NO18
- 분자량
- 980.07
이름 및 동의어
7-Xylosyltaxol C90332-67-5((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-((2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateRefChem:106574CHEMBL4209959DTXSID6013167754,10beta-Bis(acetyloxy)-13alpha-{[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9-oxo-7beta-(beta-D-xylopyranosyloxy)-5beta-5,20-epoxytax-11-en-2alpha-yl benzoate자일로탁솔C,7-(SH)XYLOTAXOL C, 7-(P)Xylotaxol c, 7-(SH)7-(beta-Xylosyl)taxol C
이름 더 보기
Benzenepropanoic acid, α-hydroxy-β-[(1-oxohexyl)amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(β-D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (...
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 280 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 70
- 형식 전하
- 0
- 복잡도
- 2,000
물리화학적 성질
- 끓는 점
- 1037.9 · 1037.9±65.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.93 · 11.93±0.20(Predicted)
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