(3BETA)-3-(3-羧基-3-甲基-1-氧代丁氧基)-N-[1-(4-氯苯基)环丙基]-ALPHA,21-二氧代-28-去甲羽扇-18-烯-17-乙酰胺 | 1422355-59-6

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

(3BETA)-3-(3-羧基-3-甲基-1-氧代丁氧基)-N-[1-(4-氯苯基)环丙基]-ALPHA,21-二氧代-28-去甲羽扇-18-烯-17-乙酰胺

中文别名

——

英文名称

4-((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-(1-(4-chlorophenyl)-cyclopropylamino)-2-oxoacetyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yloxy)-2,2-dimethyl-4-oxobutanoic acid

英文别名

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

(3BETA)-3-(3-羧基-3-甲基-1-氧代丁氧基)-N-[1-(4-氯苯基)环丙基]-ALPHA,21-二氧代-28-去甲羽扇-18-烯-17-乙酰胺化学式

CAS

1422355-59-6

化学式

C₄₆H₆₂ClNO₇

mdl

——

分子量

776.454

InChiKey

IUWUTHQKJSMUDX-GBIHXZFOSA-N

BEILSTEIN

——

EINECS

——

物化性质

密度：

1.23±0.1 g/cm3(Predicted)
溶解度：

溶于二甲基亚砜

计算性质

辛醇/水分配系数(LogP)：

9.3
重原子数：

55
可旋转键数：

10
环数：

7.0
sp3杂化的碳原子比例：

0.72
拓扑面积：

127
氢给体数：

2
氢受体数：

7

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
——	(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((1-(4-chlorophenyl)cyclopropyl)amino)-2-oxoacetyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate	1422356-76-0	C₄₂H₅₆ClNO₅	690.363
——	N-(1-(4-chlorophenyl)cyclopropyl)-2-((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl)-2-oxoacetamide	1422356-77-1	C₄₀H₅₄ClNO₄	648.326
——	[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroacetyl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate	1422356-82-8	C₃₃H₄₉NO₆	555.755
——	2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-oxoacetic acid	1326312-00-8	C₃₃H₄₈O₆	540.741
——	(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-hydroxy-2-nitroethyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate	1326312-04-2	C₃₃H₅₁NO₆	557.771
——	(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-formyl-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate	1326311-90-3	C₃₂H₄₈O₄	496.731
——	2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-acetyloxyacetic acid	1326311-94-7	C₃₅H₅₂O₇	584.794
——	[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-acetyloxy-2-oxoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate	1326311-93-6	C₃₅H₅₂O₆	568.794
——	(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(acetoxy(1,3-dithian-2-yl)methyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate	1326311-92-5	C₃₈H₅₈O₅S₂	659.008
——	(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(hydroxymethyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate	226384-14-1	C₃₂H₅₀O₄	498.747
苯基琼脂糖	((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetoxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl)methyl acetate	139255-65-5	C₃₄H₅₂O₅	540.784

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	(1R,2R,5R,10S,13R,14R,17S,19R)-5-({[1-(4-chlorophenyl)cyclopropyl]carbamoyl}(oxo)methyl)-1,2,14,18,18-pentamethyl-7-oxo-8-(propan-2-yl)pentacyclo[11,8.0.02,10.05,9.014,19]henicos-8-en-17-yl 1-(2-hydroxyethyl)2,2-dimethylbutanedioate	1422355-61-0	C₄₈H₆₆ClNO₈	820.507
——	{2-[(4-{[(1R,2R,10S,13S,14R,17S,19R)-5-({[1-(4-chlorophenyl)cyclopropyl]carbamoyl}(oxo)methyl)-1,2,14,18,18-pentamethyl-7-oxo-8-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-8-en-17-yl]oxy}-2,2-dimethyl-4-oxobutanoyl)oxy]ethoxy}phosphonic acid	1422355-63-2	C₄₈H₆₇ClNO₁₁P	900.487
——	{[(4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-5-({[1-(4-chlorophenyl)cyclopropyl]carbamoyl}(oxo)methyl)-1,2,14,18,18-pentamethyl-7-oxo-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-17-yl]oxy}-2,2-dimethyl-4-oxobutanoyl)oxy]methoxy}phosphonic acid	1422355-62-1	C₄₇H₆₅ClNO₁₁P	886.46