(2aR,4S,4aS,6R,11S,12S,12aR,12bS)-12-benzoyloxy-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-triethylsilyloxy-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)diyl diacetate | 155588-13-9

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

(2aR,4S,4aS,6R,11S,12S,12aR,12bS)-12-benzoyloxy-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-triethylsilyloxy-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)diyl diacetate

英文别名

13-deoxy-7-O-(triethylsilyl)baccatin III；13-deoxy-7-O-TES-baccatin III；[(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

(2aR,4S,4aS,6R,11S,12S,12aR,12bS)-12-benzoyloxy-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-triethylsilyloxy-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)diyl diacetate化学式

CAS

155588-13-9

化学式

C₃₇H₅₂O₁₀Si

mdl

——

分子量

684.899

InChiKey

SYIWZHVVLBWQRU-OZARNXOVSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

691.1±55.0 °C(Predicted)
密度：

1.21±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

5.71
重原子数：

48
可旋转键数：

12
环数：

5.0
sp3杂化的碳原子比例：

0.68
拓扑面积：

135
氢给体数：

1
氢受体数：

10

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
7-O-(三乙基硅烷基)浆果赤霉素III	7-(triethylsilyl)baccatin III	115437-21-3	C₃₇H₅₂O₁₁Si	700.899
7-三乙基硅烷基-13-氧代浆果赤霉素III	13-oxo-7-O-(triethylsilyl)baccatin III	150665-56-8	C₃₇H₅₀O₁₁Si	698.883
——	(2aR,4S,4aS,6R,11S,12S,12aR,12bS)-12b-acetoxy-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-((triethylsilyl)oxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate	168421-82-7	C₃₅H₅₀O₉Si	642.862
7-O-(三乙基硅烷基)-10-去乙酰基浆果赤霉素III	7-triethylsilyl-10-deacetylbaccatin III	115437-18-8	C₃₅H₅₀O₁₀Si	658.861
——	13-deoxybaccatin III	155588-14-0	C₃₁H₃₈O₁₀	570.637
——	7-triethylsilyl-13-dehydro-10-deacetylbaccatin III	155588-21-9	C₃₅H₄₈O₁₀Si	656.846
巴卡丁 III	baccatin III	27548-93-2	C₃₁H₃₈O₁₁	586.636
——	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-(imidazole-1-carbothioyloxy)-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	155588-18-4	C₄₁H₅₄N₂O₁₁SSi	811.038
10-脱乙酰基巴卡丁 III	10-deacetylbaccatin III	32981-86-5	C₂₉H₃₆O₁₀	544.599
——	[(1S,5S,6R,7S,10R,12S,13S,15R)-7-acetyloxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate	155588-12-8	C₃₁H₄₄O₁₁Si	620.769
——	[(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate	168421-81-6	C₃₅H₅₀O₈Si	626.863
——	[(1S,2S,3R,4S,7R,9S,10S,12R)-1,2,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate	155588-19-5	C₂₈H₄₄O₉Si	552.737
——	[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate	155588-11-7	C₂₉H₄₂O₁₀Si	578.732
——	(1aS,3aS,4S,5aR,7aS,7bR,8S,9S,11aR)-7a-acetoxy-9-hydroxy-3a,11a,12,12-tetramethyl-2-methylene-4-((triethylsilyl)oxy)tetradecahydro-1a,9-methanooxireno[2'',3'':5',6']cyclodeca[1',2':3,4]benzo[1,2-b]oxet-8-yl benzoate	168421-79-2	C₃₆H₅₂O₈Si	640.89
——	[(1S,4S,5S,7R,10S,11R,12S,13S,16R)-10-acetyloxy-13-hydroxy-4,16,18,18-tetramethyl-2-oxo-5-triethylsilyloxy-8,17-dioxapentacyclo[11.4.1.01,16.04,11.07,10]octadecan-12-yl] benzoate	168421-80-5	C₃₅H₅₀O₉Si	642.862
——	(4S,5S)-4-[(1S,2R,3S,4S,6R)-1-Benzyloxy-4-(tert-butyl-dimethyl-silanyloxy)-3-(2,2-dimethoxy-ethyl)-3-methyl-7-oxa-bicyclo[4.2.0]oct-2-yl]-6,6,8-trimethyl-1,3-dioxa-spiro[4.5]dec-8-ene-2,7-dione	168421-68-9	C₃₆H₅₄O₉Si	658.905
——	(1S,5S,6R,7S,10R,12S,13S)-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one	168421-75-8	C₃₅H₅₀O₆Si	594.864
——	(1S,6S)-1-{(S)-[(1S,2R,3S,4S,6R)-1-Benzyloxy-4-(tert-butyl-dimethyl-silanyloxy)-3-(2,2-dimethoxy-ethyl)-3-methyl-7-oxa-bicyclo[4.2.0]oct-2-yl]-hydroxy-methyl}-2,2,4-trimethyl-7-oxa-bicyclo[4.1.0]hept-4-en-3-one	168421-66-7	C₃₅H₅₄O₈Si	630.894
——	(1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one	168421-73-6	C₃₅H₅₀O₆Si	594.864
——	(1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one	168421-76-9	C₃₅H₅₀O₇Si	610.863