(E)-3|A-hydroxy-6-ethylidene-7-keto-5|A-cholan-24-oic acid
(E)-3|A-hydroxy-6-ethylidene-7-keto-5|A-cholan-24-oic acid · CAS 1516887-33-4
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (E)-3|A-hydroxy-6-ethylidene-7-keto-5|A-cholan-24-oic acid
- CAS
- 1516887-33-4
- CID
- 67350326
- IUPAC 名称
- (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (E)-3|A-hydroxy-6-ethylidene-7-keto-5|A-cholan-24-oic acid
- CAS
- 1516887-33-4
- CID
- 67350326
- IUPAC 名称
- (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
分子属性
- 分子式
- C26H40O4
- 分子量
- 416.6 g/mol
- 精确质量
- 416.29265975 Da
- 单同位素质量
- 416.29265975 Da
- XLogP
- 5.3
- 极性表面积
- 74.6 Ų
- 氢键供体
- 2
- 氢键受体
- 4
- 可旋转键
- 4
- 重原子数
- 30
- 净电荷
- 0
- 结构复杂度
- 741
结构标识
- InChIKey
- RDCBMNFSJFALPG-FVGLLOFDSA-N
- SMILES
- CC=C1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
- InChI
- InChI=1S/C26H40O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/t15-,16-,18-,19+,20+,21+,23+,25-,26-/m1/s1