1(4H)-萘酮,2-[(1R,2R,3R)-3-[(1R)-1,5-二甲基己基]-2-(2-羟乙基)-2-甲基环戊基]-4a,5,6,7,8,8a-六氢-4,6-二羟基-8a-甲基-(4S,4aS,6S,8aS)- | 143625-39-2
1(4H)-萘酮,2-[(1R,2R,3R)-3-[(1R)-1,5-二甲基己基]-2-(2-羟乙基)-2-甲基环戊基]-4a,5,6,7,8,8a-六氢-4,6-二羟基-8a-甲基-(4S,4aS,6S,8aS)-
1(4H)-Naphthalenone,2-[(1R,2R,3R)-3-[(1R)-1,5-dimethylhexyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a,5,6,7,8,8a-hexahydro-4,6-dihydroxy-8a-methyl-,(4S,4aS,6S,8aS)-
143625-39-2
C27H46O4
434.65174
名称和标识符
InChIKey |
JBBOTAYOANLXIB-HDRUIAHASA-N |
Inchi |
InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3/t18-,19?,21-,22?,23?,24?,26-,27+/m1/s1 |
SMILES |
OCC[C@@]1([C@@H]([C@@H](CCCC(C)C)C)CCC1C1=CC(O)C2CC(CC[C@]2(C)C1=O)O)C |
别名信息
- 英文别名 -
- 1(4H)-Naphthalenone,2-[(1R,2R,3R)-3-[(1R)-1,5-dimethylhexyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a,5,6,7,8,8a-hexahydro-4,6-dihydroxy-8a-methyl-,(4S,4aS,6S,8aS)-
- (8aS)-4,6-dihydroxy-2-[(2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
- 1(4H)-Naphthalenone,2-[(1R,2R,3R)-3-[(1R)-1,5-dimethylhexyl]-2-(2-hydroxyethyl)-2-methylcyclop...
- 1(4H)-Naphthalenone,2-[(1R,2R,3R)-3-[(1R)-1,5-dimethylhexyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a,5,6,7,8,8a-hexahydro-
- (8aS)-4,6-dihydroxy-2-{(2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl}-8a-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one
- 9,11-Seco-3,6,11-trihydroxycholest-7-en-9-one
- 9,11-Seco-3beta,6alpha,11-trihydroxy-5alpha-cholest-7-en-9-one
- 9,11-Sthceo
- DTXSID10931972
- 4,6-Dihydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methylheptan-2-yl)cyclopentyl]-8a-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one
- 143625-39-2
物化性质
实验特性
折射率 |
1.529 |
沸点 |
573.2°Cat760mmHg |
闪点 |
314.5°C |
密度 |
1.071 |
计算特性
精确分子量 |
434.34 |
氢键供体数量 |
3 |
氢键受体数量 |
4 |
可旋转化学键数量 |
8 |
同位素质量 |
434.34 |
重原子数量 |
31 |
复杂度 |
670 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
4 |
不确定原子立构中心数量 |
4 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
5.6 |
互变异构体数量 |
无 |
表面电荷 |
0 |
拓扑分子极性表面积 |
77.8Ų |
1(4H)-萘酮,2-[(1R,2R,3R)-3-[(1R)-1,5-二甲基己基]-2-(2-羟乙基)-2-甲基环戊基]-4a,5,6,7,8,8a-六氢-4,6-二羟基-8a-甲基-(4S,4aS,6S,8aS)-推荐生产厂家