[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate | 849213-17-8

分子结构分类

有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物

中文名称

——

中文别名

——

英文名称

[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate

英文别名

——

[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-hydroxy-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-14,19,20,20-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate化学式

CAS

849213-17-8

化学式

C₄₆H₆₃NO₁₅

mdl

——

分子量

870.004

InChiKey

FDTAUJJRHBRHIJ-BLUHHWLWSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

857.4±65.0 °C(Predicted)
密度：

1.29±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

4.6
重原子数：

62
可旋转键数：

17
环数：

6.0
sp3杂化的碳原子比例：

0.67
拓扑面积：

212
氢给体数：

3
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
——	TPI 287	849213-26-9	C₄₆H₆₃NO₁₅	870.004
——	9-α-hydroxy-10-α-acetyl-2'(R,S)-hydroxy-3'(S)-isobutyl-3'-(N-t-butoxycarbonyl)-taxane	849213-25-8	C₄₃H₆₁NO₁₅	831.955
——	[(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-[(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-1,12-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,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