[(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | 849213-14-5

分子结构分类

有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质

中文名称

——

中文别名

——

英文名称

[(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

英文别名

——

[(1S,2S,3R,4S,7R,9S,10S,11R,12S,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate化学式

CAS

849213-14-5

化学式

C₄₃H₆₁NO₁₅

mdl

——

分子量

831.955

InChiKey

YCYVRUILLJGBJG-HLGSWFJMSA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

3.3
重原子数：

59
可旋转键数：

16
环数：

5.0
sp3杂化的碳原子比例：

0.7
拓扑面积：

234
氢给体数：

5
氢受体数：

15

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	N-debenzoyl-N-Boc-3'-dephenyl-3'-isobutyldocetaxel	160161-59-1	C₄₁H₅₇NO₁₄	787.902
——	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	849213-20-3	C₄₁H₅₇NO₁₄	787.902
——	[(1S,2S,3R,4S,7R,9S,10R,11R,12S,15S)-4,12-diacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	849213-24-7	C₅₅H₈₉NO₁₅Si₂	1060.48
——	[(1S,2S,3R,4S,7R,9S,10R,11R,12S,15S)-4-acetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	942485-80-5	C₅₃H₈₇NO₁₄Si₂	1018.44
——	[(1S,2S,3R,4S,7R,9S,10R,11R,12S,15S)-4-acetyloxy-1,11,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	849213-23-6	C₅₃H₈₇NO₁₄Si₂	1018.44
——	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	942485-77-0	C₆₅H₇₇NO₁₉	1176.32
——	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	849213-19-0	C₆₅H₇₇NO₁₉	1176.32
——	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	849213-21-4	C₅₃H₈₅NO₁₄Si₂	1016.43
——	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	942485-78-1	C₅₃H₈₅NO₁₄Si₂	1016.43
——	[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-11,12-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	849213-22-5	C₅₃H₈₃NO₁₄Si₂	1014.41
——	[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-11,12-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	942485-79-2	C₅₃H₈₃NO