[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]-5-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]phenyl]methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate | 1448782-63-5

分子结构分类

有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物

中文名称

——

中文别名

——

英文名称

[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]-5-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]phenyl]methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

英文别名

——

[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]-5-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]phenyl]methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate化学式

CAS

1448782-63-5

化学式

C₉₃H₁₃₈O₁₈

mdl

——

分子量

1544.11

InChiKey

IMNZCPHSGQPFBR-QBWJHOMUSA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

19.8
重原子数：

111
可旋转键数：

33
环数：

13.0
sp3杂化的碳原子比例：

0.84
拓扑面积：

237
氢给体数：

0
氢受体数：

18

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
——	cholic acid 3,7,12-triacetate	52840-09-2	C₃₀H₄₆O₈	534.69
——	deoxycholic acid 3,12-diacetate	33628-48-7	C₂₈H₄₄O₆	476.654
——	acetyllithocholic acid	4057-84-5	C₂₆H₄₂O₄	418.617

反应信息

作为产物：

描述：

1,3,5-三(溴甲基)苯、 deoxycholic acid 3,12-diacetate 、 cholic acid 3,7,12-triacetate 、 acetyllithocholic acid 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯作用下，以甲苯为溶剂，反应 26.0h，以54%的产率得到[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]-5-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]phenyl]methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

参考文献：

名称：

胆汁酸衍生物新拟豆荚的合成与光谱研究

摘要：

描述了一种合成胆汁酸衍生物的酯的新方法。这些新化合物的特征在于光谱法和PM5方法。在预测物质活性谱（PASS）的基础上，已完成了对合成化合物的药物治疗潜力的估算。

DOI：

10.1016/j.tetlet.2013.06.096

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同类化合物

（5β）-17,20:20,21-双[亚甲基双（氧基）]孕烷-3-酮（5α）-2′H-雄甾-2-烯并[3,2-c]吡唑-17-酮（3β，20S）-4,4,20-三甲基-21-[[[三（异丙基）甲硅烷基]氧基]-孕烷-5-烯-3-醇-d6 （25S）-δ7-大发酸（20R）-孕烯-4-烯-3,17,20-三醇（11β，17β）-11-[4-（{5-[（4,4,5,5,5-五氟戊基）磺酰基]戊基}氧基）苯基]雌二醇-1,3,5（10）-三烯-3,17-二醇齐墩果酸衍生物1 黄麻属甙黄芪皂苷III 黄芪皂苷 II 黄芪甲苷 IV 黄芪甲苷黄肉楠碱黄果茄甾醇黄杨醇碱E 黄姜A 黄夹苷B 黄夹苷黄夹次甙乙黄夹次甙乙黄夹次甙丙黄体酮环20-(乙烯缩醛) 黄体酮杂质EPL 黄体酮杂质1 黄体酮杂质黄体酮杂质黄体酮EP杂质M 黄体酮EP杂质G(RRT≈2.53) 黄体酮EP杂质F 黄体酮6-半琥珀酸酯黄体酮 17alpha-氢过氧化物黄体酮 11-半琥珀酸酯黄体酮麦角甾醇葡萄糖苷麦角甾醇氢琥珀酸盐麦角甾烷-6-酮,2,3-环氧-22,23-二羟基-,(2b,3b,5a,22R,23R,24S)-(9CI) 麦角甾烷-3,6,8,15,16-五唑,28-[[2-O-(2,4-二-O-甲基-b-D-吡喃木糖基)-a-L-呋喃阿拉伯糖基]氧代]-,(3b,5a,6a,15b,16b,24x)-(9CI) 麦角甾烷-26-酸,5,6:24,25-二环氧-14,17,22-三羟基-1-羰基-,d-内酯,(5b,6b,14b,17a,22R,24S,25S)-(9CI) 麦角甾-8-烯-3-醇麦角甾-8,24(28)-二烯-26-酸,7-羟基-4-甲基-3,11-二羰基-,(4a,5a,7b,25S)- 麦角甾-7,22-二烯-3-酮麦角甾-7,22-二烯-17-醇-3-酮麦角甾-5,24-二烯-26-酸,3-(b-D-吡喃葡萄糖氧基)-1,22,27-三羟基-,d-内酯,(1a,3b,22R)- 麦角甾-5,22,25-三烯-3-醇麦角甾-4,6,8(14),22-四烯-3-酮麦角甾-1,4-二烯-3-酮,7,24-二(乙酰氧基)-17,22-环氧-16,25-二羟基-,(7a,16b,22R)-(9CI) 麦角固醇麦冬皂苷D 麦冬皂苷D 麦冬皂苷 B

分子结构分类

计算性质

上下游信息

反应信息

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