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

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

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

英文别名

——

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化学式

CAS

1326312-00-8

化学式

C₃₃H₄₈O₆

mdl

——

分子量

540.741

InChiKey

QGUDPBTXJSXSMP-AFZJCUFISA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

6.7
重原子数：

39
可旋转键数：

5
环数：

5.0
sp3杂化的碳原子比例：

0.82
拓扑面积：

97.7
氢给体数：

1
氢受体数：

6

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-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
——	[(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
——	(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
——	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-(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
——	ethanoic acid (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((S)-1-hydroxy-2-nitroethaneyl)-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 ester	1443468-24-3	C₃₃H₅₁NO₆	557.771
——	((3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetoxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-3a-yl)methyl acetate	55976-58-4	C₃₄H₅₄O₄	526.8
——	(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-((1,3-dithian-2-yl)(hydroxy)methyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one	1326311-91-4	C₃₄H₅₄O₃S₂	574.933

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	2-((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl)-2-oxoacetic acid	1422356-78-2	C₃₁H₄₆O₅	498.703
——	2,2-dimethyl-4-oxo-4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-1,2,14,18,18-pentamethyl-7-oxo-5-[oxo({[2-(pyrrolidin-1-yl)propyl]carbamoyl})methyl]-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-17-yl]oxy}butanoic acid	1326312-55-3	C₄₄H₆₈N₂O₇	737.033
——	2,2-dimethyl-4-oxo-4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-1,2,14,18,18-pentamethyl-7-oxo-5-[oxo({[2-(pyrrolidin-1-yl)ethyl]carbamoyl})methyl]-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-17-yl]oxy}butanoic acid	1326312-54-2	C₄₃H₆₆N₂O₇	723.006
——	4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-5-[2-(azetidin-1-yl)-2-oxoacetyl]-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-oxobutanoic acid	1326312-03-1	C₄₀H₅₉NO₇	665.911
——	[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoacetyl]-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	1449798-93-9	C₃₈H₅₈N₂O₇	654.888
——	(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-fluorophenyl)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	1326313-50-1	C₃₉H₅₂FNO₅	633.844
——	4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-5-{[(4-fluorophenyl)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-oxobutanoic acid	1326312-42-8	C₄₃H₅₈FNO₇	719.934
——	[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate	1326313-52-3	C₃₈H₅₃NO₅S	635.909
——	4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]-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	1326312-47-3	C₄₃H₆₀N₂O₇	716.959
——	4-{[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[{[(4-chlorophenyl)methyl]amino}(oxo)acetyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylethyl)-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]oxy}-2,2-dimethyl-4-oxo-butanoic acid	1326312-44-0	C₄₄H₆₀ClNO₇	750.416
——	4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-fluorophenyl)methylamino]-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	1326312-46-2	C₄₄H₆₀FNO₇	733.961
——	4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-5-({[(3-chlorophenyl)methyl]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-oxobutanoic acid	1326312-49-5	C₄₄H₆₀ClNO₇	750.416
——	2,2-dimethyl-4-oxo-4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-1,2,14,18,18-pentamethyl-7-oxo-5-{oxo[(thiophen-2-ylmethyl)carbamoyl]methyl}-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-17-yl]oxy}butanoic acid	1326312-43-9	C₄₂H₅₉NO₇S	721.999
——	4-{[(