cucurbit[8]uril

Properties Image MNX_ID MNXM47869 reference chebi:51433 formula C48H48N32O16 global charge 0 mol weight 1329.12 InChIKey CONWISUOKHSUDR-LBCLZKRDSA-N InChI InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32- SMILES O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN1[C@H]1[C@@H]2N2CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN1C2=O)[C@H]%16[C@@H]%23%15)[C@H]%14[C@@H]%22%13)[C@H]%12[C@@H]%21%11)[C@H]%10[C@@H]%209)[C@H]8[C@@H]%197)[C@H]6[C@@H]%185)[C@H]4[C@@H]%173 MNX internals InChI (mnx) InChI=1/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32- SMILES (mnx) [CH2:1]1[N:49]2[C@@H:17]3[C@@H:19]4[N:53]([CH2:3][N:57]5[C@@H:21]6[C@@H:23]7[N:61]([CH2:7][N:65]8[C@@H:25]9[C@@H:27]%10[N:69]([CH2:11][N:73]%11[C@@H:29]%12[C@@H:31]%13[N:77]([CH2:15][N:78]%14[C@@H:32]%15[C@@H:30]%16[N:74]([CH2:12][N:70]%17[C@@H:28]%18[C@@H:26]%19[N:66]([CH2:8][N:62]%20[C@@H:24]%21[C@@H:22]%22[N:58]([CH2:4][N:54]%23[C@@H:20]%24[C@H:18]([N:50]1[C:34]%23=[O:82])[N:52]1[CH2:2][N:51]3[C:35](=[O:83])[N:55]4[CH2:5][N:59]6[C:39](=[O:87])[N:63]7[CH2:9][N:67]9[C:43](=[O:91])[N:71]%10[CH2:13][N:75]%12[C:47](=[O:95])[N:79]%13[CH2:16][N:80]%15[C:48](=[O:96])[N:76]%16[CH2:14][N:72]%18[C:44](=[O:92])[N:68]%19[CH2:10][N:64]%21[C:40](=[O:88])[N:60]%22[CH2:6][N:56]%24[C:36]1=[O:84])[C:38]%20=[O:86])[C:42]%17=[O:90])[C:46]%14=[O:94])[C:45]%11=[O:93])[C:41]8=[O:89])[C:37]5=[O:85])[C:33]2=[O:81]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0