3,3-dimethyl-5-oxo-5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxoethyl)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)pentanoic acid | 1025068-57-8

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

3,3-dimethyl-5-oxo-5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxoethyl)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)pentanoic acid

英文别名

(3β)-17-[3-(4-carboxy-3,3-dimethyl-1-oxobutoxy)-28-norlup-20(29)-enyI]acetaldehyde；[(3β)-3-(4-carboxy-3,3-dimethyl-1-oxobutoxy)lup-20(29)-en-28-yl]carboxaldehyde；5-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxoethyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

3,3-dimethyl-5-oxo-5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxoethyl)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)pentanoic acid化学式

CAS

1025068-57-8

化学式

C₃₈H₆₀O₅

mdl

——

分子量

596.891

InChiKey

CVHUKBFOLNZQMV-WXITXKNDSA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

10
重原子数：

43
可旋转键数：

9
环数：

5.0
sp3杂化的碳原子比例：

0.87
拓扑面积：

80.7
氢给体数：

1
氢受体数：

5

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
——	1-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)5-methyl 3,3-dimethylpentanedioate	1025068-51-2	C₃₈H₆₀O₅	596.891
——	(3β)-3-(4-methoxycarbonyl-3,3-dimethyl-1-oxobutoxy)Iup-20(29)-en-28-ol	1025068-53-4	C₃₈H₆₂O₅	598.907
——	1‐((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)‐3a‐(2‐methoxyvinyl)‐5a,5b,8,8,11a‐pentamethyl‐1‐(prop‐1‐en‐2‐yl)icosahydro‐1H‐cyclopenta[a]chrysen‐9‐yl)5‐methyl 3,3‐dimethylpentanedioate	1025068-56-7	C₄₀H₆₄O₅	624.945
——	3-O-acetylbetulinal	27570-21-4	C₃₂H₅₀O₃	482.747
3Beta-乙酰氧基白桦酸	3-O-acetylbetulinic acid	10376-50-8	C₃₂H₅₀O₄	498.747
白桦脂醇-3-乙酸酯	betulin monoacetate	27570-20-3	C₃₂H₅₂O₃	484.763
桦木脑二乙酸	betulin diacetate	1721-69-3	C₃₄H₅₄O₄	526.8
——	3-O-acetylbetulinic acid chloride	59868-82-5	C₃₂H₄₉ClO₃	517.192
白桦脂醛	betulinic aldehyde	13159-28-9	C₃₀H₄₈O₂	440.71
白桦脂酸	Betulinic acid	472-15-1	C₃₀H₄₈O₃	456.709
——	(3β)-3-acetyloxy-N-methoxy-N-methyl-lup-20(29)-en-28-amide	1025068-55-6	C₃₄H₅₅NO₄	541.815
白桦脂醇	betulin	473-98-3	C₃₀H₅₀O₂	442.726

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(2-(cyclopropylamino)ethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)-3,3-dimethyl-5-oxopentanoic acid	1025069-49-1	C₄₁H₆₇NO₄	637.987
——	5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(2-((2-methoxyethyl)amino)ethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)-3,3-dimethyl-5-oxopentanoic acid	1025069-35-5	C₄₁H₆₉NO₅	656.003
——	5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(2-(diethylamino)ethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)-3,3-dimethyl-5-oxopentanoic acid	1025070-20-5	C₄₂H₇₁NO₄	654.03
——	5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(2-((1-hydroxy-2-methylpropan-2-yl)amino)ethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)-3,3-dimethyl-5-oxopentanoic acid	1025217-58-6	C₄₂H₇₁NO₅	670.029
——	3,3-dimethyl-5-oxo-5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-(2-((3-(pyrrolidin-1-yl)propyl)amino)ethyl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)pentanoic acid	1025069-83-3	C₄₅H₇₆N₂O₄	709.109
——	(3β)-28-[[[3-(4-methyl-1-piperazinyl)propyl]amino]methyl]lup-20(29)-en-3-ol; hydrogen 3,3-dimethylpentanedioate	1025069-21-9	C₄₆H₇₉N₃O₄	738.151
——	3,3-dimethyl-5-oxo-5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-morpholinoethyl)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)pentanoic acid	1025069-08-2	C₄₂H₆₉NO₅	668.014
——	3,3-dimethyl-5-oxo-5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-((1-methylpiperidin-4-yl)amino)ethyl)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)pentanoic acid	1025069-61-7	C₄₄H₇₄N₂O₄	695.083
——	(3β)-28-[[4-(hydroxyethoxyethyl)-1-(piperazinyl)amino]methyl]lup-20(29)-en-3-ol; hydrogen 3,3-dimethylpentanedioate	1025069-73-1	C₄₆H₇₈N₂O₆	755.135
——	(3β)-28-[[[(1S)-1-(4-pyridinyl)ethyl]amino]methyl]lup-20(29)-en-3-ol; hydrogen 3,3-dimethylpentanedioate	1025217-57-5	C₄₅H₇₀N₂O₄	703.062

反应信息

作为反应物：

描述：

3,3-dimethyl-5-oxo-5-(((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxoethyl)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-yl)oxy)pentanoic acid 在 potassium carbonate 、溶剂黄146