기본 정보
- CAS
1626436-20-1- 표준 SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
WPPTYUSIXLFOKZ-BYOOWSCBSA-N- 분자식
- C45H59NO15
- 평균 분자량
- 853.9 g/mol
- 단동위원소 질량
- 853.38847018
이름 및 식별자
- 우선 이름
- P52T4AF4L7
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- 영어명
- SB-T-1214
- 분자식
- C45H59NO15
- 분자량
- 853.96
이름 및 동의어
CHEMBL126916orb3135127P52T4AF4L7SCHEMBL17971155SB-T-12145T210736(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-6-[(cyclopropylcarbonyl)oxy]-9-[[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-1-oxo-4-hexen-1-yl]oxy]-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-12-yl 3-fluorobenzoate[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate1626436-20-1178250-23-2Benzoic acid, 3-fluoro-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-6-[(cyclopropylcarbonyl)oxy]-9-[[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-1-oxo-4-hexen-1-yl]oxy]-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-12-yl esterSB-T-1214
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 231 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 61
- 형식 전하
- 0
- 복잡도
- 1,850
물리화학적 성질
- 끓는 점
- 894.4 · 894.4±65.0 °C(Predicted)
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.5 · 11.50±0.46(Predicted)
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