기본 정보
- CAS
15401-60-2- 표준 SMILES
C=CC1C(C[C@@H]2c3cc(O)c(O)cc3CCN2C(C)=O)C(C(=O)OC)=CO[C@H]1OC1OC(CO)C(O)C(O)C1O- InChIKey
QISXROCIXKXUPS-NNZOFUMNSA-N- 분자식
- C27H35NO12
- 평균 분자량
- 565.6 g/mol
- 단동위원소 질량
- 565.21592555
이름 및 식별자
- 우선 이름
- methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- IUPAC
- methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- 현지명
- 에이즈031406
- 영어명
- AIDS031406
- 분자식
- C27H35NO12
- 분자량
- 565.57
이름 및 동의어
NSC603972NSC 6039722H-Pyran-5-carboxylic acid, 4-(((1R)-2-acetyl-1,2,3,4-tetrahydro-6,7-dihydroxy-1-isoquinolinyl)methyl)-3-ethenyl-2-(hexopyranosyloxy)-3,4-dihydro-, methyl ester, (2S)-Ipecosid2H-Pyran-5-carboxylic acid, 4-[[(1R)-2-acetyl-1,2,3,4-tetrahydro-6,7-dihydroxy-1-isoquinolinyl]methyl]-3-ethenyl-2-(hexopyranosyloxy)-3,4-dihydro-, methyl ester, (2S)-methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateSCHEMBL19742947DTXSID40934895NSC-6039722H-Pyran-5-carboxylic acid,2,3,4-tetrahydro-6,7-dihydroxy-1-isoquino- linyl)methyl]-3-ethenyl-2-(.beta.D-glucopyranosyloxy)-3,4 -dihydro-, methyl ester, [2S-[2.alpha.,3.beta.,4.beta.(S*) ]]-methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylateMethyl (2S)-4-{[(1R)-2-acetyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-3-ethenyl-2-(hexopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 196 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 960
물리화학적 성질
- 녹는점
- 175 °C · 175 °C (approx)
- 끓는 점
- 821.6 · 821.6±65.0 °C(Predicted)
- 밀도
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.53 · 9.53±0.40(Predicted)
- 물리적 상태
- Solid
- 색상
- Off-white to light yellow
화학 및 산업
공급사42 곳
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