25367-05-9 ((1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-)

结构式：

1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-结构式图片|25367-05-9结构式图片

CAS号：

25367-05-9

英文名称：

1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-

分子式：

C₃₀H₃₇NO₆

分子量：

507.61788

1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-(25367-05-9)名称与标识符

名称

英文别名：

1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-;1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5;(11)Cytochalasa-6(12),13,19-triene-1,17-dione, 7-(acetyloxy)-18,21-dihydroxy-16,18-dimethyl-10-phenyl-, (7S,13E,16S,18R,19E,21R)-;Isocytochalasin D;25367-05-9;Isozygosporin A;1H-Cycloundec(d)isoindole-1,11(2H)-dione, 3-benzyl-3,3a,4,5,6,6a,9,10,12,15-decahydro-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylene-, 6-acetate, (E,E)-(3S,3aR,4S,6S,6aR,10S,12R,15R,15aR)-;

标识符

InChIKey：

ZDNUNEDKLIRILA-NCNQJGJKSA-N

Inchi：

InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(37-20(4)32)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(33)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14+/t17-,18+,22-,23-,24+,25?,26+,29+,30+/m0/s1

SMILES：

C1C=CC(C[C@@H]2NC(=O)[C@@]34[C@H](O)C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@@H](C([C@@H](C)C24)=C)OC(=O)C)=CC=1 |c:22,t:12,&1:5,9,10,14,19,24,25,27|

1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-(25367-05-9)物化性质

实验特性

PSA : 112.93
折射率 : 1.597
沸点 : 710.7°Cat760mmHg
闪点 : 383.6°C
密度 : 1.23

计算特性

精确分子量 : 507.26221
氢键供体数量 : 3
氢键受体数量 : 6
可旋转化学键数量 : 4
同位素质量 : 507.262088
重原子数量 : 37
复杂度 : 996
同位素原子数量 : 0
确定原子立构中心数量 : 9
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 2
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） : 2.7
拓扑分子极性表面积 : 113

119143-44-1(细胞松弛素Q) 1337979-89-1(（1E，4S，6S，7E，9R，9aR，12S，12aR，13S，13aR，14aS，14bR）-9-（乙酰氧基）-6,9,12,12a，13,13a，14a，14b-八氢-4,6,13,13a-四甲基-12-（苯基甲基）-3H-环十一烷并[d]氧并[f]异吲哚-5,10（4H，11H）-二酮) 79648-72-9(3H-环三癸并[d]氧杂[f]异吲哚-8,11,12（13H）-三酮，7-（乙酰氧基）-4,7,14,14a，15,15a，16a，16b-八氢-4,6,15,15a-四甲基-14-（苯基甲基）-（1E，4S，5E，7R，9E，11aR，14S，14aR，15S，15aR，16aS，16bR）-) 80235-10-5(2-羟基-4-(羟基甲基)苯甲酸甲酯) 80290-18-2(5-溴-6-氟-2-甲基喹啉) 80261-93-4(Ethanone, 1-(4-amino-2-methylphenyl)-2-chloro- (9CI)) 80270-68-4(N-(1,2,3,4-四氢-8-甲氧基-2-萘基)乙酰胺) 8030-53-3(赤霉素 D)

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25367-05-9 ((1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-)

1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-(25367-05-9)名称与标识符

名称

标识符

1H-Cycloundec[d]isoindole-1,11(2H)-dione,6-(acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-12,15-dihydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-,(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-(25367-05-9)物化性质

实验特性

计算特性

目录