| Properties | Image |
|---|
| MNX_ID | MNXM11581 |
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| reference | sabiorkM:6187 |
| formula | C66H93N19O25 |
| global charge | 0 |
| mol weight | 1552.578 |
| InChIKey | MYRIFIVQGRMHRF-UHFFFAOYSA-N |
| InChI | InChI=1S/C66H93N19O25/c1-31(2)53(85-49(91)29-73-55(99)35-16-19-47(89)75-35)64(108)83-42(26-46(68)88)61(105)82-43(27-52(96)97)62(106)81-41(25-45(67)87)60(104)78-37(18-21-51(94)95)57(101)77-36(17-20-50(92)93)56(100)72-28-48(90)76-39(23-33-11-6-4-7-12-33)58(102)80-40(24-34-13-8-5-9-14-34)59(103)84-44(30-86)63(107)74-32(3)54(98)79-38(65(109)110)15-10-22-71-66(69)70/h4-9,11-14,31-32,35-44,53,86H,10,15-30H2,1-3H3,(H2,67,87)(H2,68,88)(H,72,100)(H,73,99)(H,74,107)(H,75,89)(H,76,90)(H,77,101)(H,78,104)(H,79,98)(H,80,102)(H,81,106)(H,82,105)(H,83,108)(H,84,103)(H,85,91)(H,92,93)(H,94,95)(H,96,97)(H,109,110)(H4,69,70,71) |
| SMILES | CC(N=C(O)C(CO)N=C(O)C(CC1=CC=CC=C1)N=C(O)C(CC1=CC=CC=C1)N=C(O)CN=C(O)C(CCC(=O)O)N=C(O)C(CCC(=O)O)N=C(O)C(CC(=N)O)N=C(O)C(CC(=O)O)N=C(O)C(CC(=N)O)N=C(O)C(N=C(O)CN=C(O)C1CCC(O)=N1)C(C)C)C(O)=NC(CCCNC(=N)N)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C66H93N19O25/c1-31(2)53(85-49(91)29-73-55(99)35-16-19-47(89)75-35)64(108)83-42(26-46(68)88)61(105)82-43(27-52(96)97)62(106)81-41(25-45(67)87)60(104)78-37(18-21-51(94)95)57(101)77-36(17-20-50(92)93)56(100)72-28-48(90)76-39(23-33-11-6-4-7-12-33)58(102)80-40(24-34-13-8-5-9-14-34)59(103)84-44(30-86)63(107)74-32(3)54(98)79-38(65(109)110)15-10-22-71-66(69)70/h4-9,11-14,31-32,35-44,53,86H,10,15-30H2,1-3H3,(H2,67,87)(H2,68,88)(H,72,100)(H,73,99)(H,74,107)(H,75,89)(H,76,90)(H,77,101)(H,78,104)(H,79,98)(H,80,102)(H,81,106)(H,82,105)(H,83,108)(H,84,103)(H,85,91)(H,92,93)(H,94,95)(H,96,97)(H,109,110)(H4,69,70,71)/t32?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,53? |
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| SMILES (mnx) | [CH3:1][CH:31]([CH3:2])[CH:53]([C:64](=[N:83][CH:42]([CH2:26][C:46](=[NH:68])[OH:88])[C:61](=[N:82][CH:43]([CH2:27][C:52](=[O:96])[OH:97])[C:62](=[N:81][CH:41]([CH2:25][C:45](=[NH:67])[OH:87])[C:60](=[N:78][CH:37]([CH2:18][CH2:21][C:51](=[O:94])[OH:95])[C:57](=[N:77][CH:36]([CH2:17][CH2:20][C:50](=[O:92])[OH:93])[C:56](=[N:72][CH2:28][C:48](=[N:76][CH:39]([CH2:23][C:33]1=[CH:11][CH:6]=[CH:4][CH:7]=[CH:12]1)[C:58](=[N:80][CH:40]([CH2:24][C:34]1=[CH:13][CH:8]=[CH:5][CH:9]=[CH:14]1)[C:59](=[N:84][CH:44]([CH2:30][OH:86])[C:63](=[N:74][CH:32]([CH3:3])[C:54](=[N:79][CH:38]([CH2:15][CH2:10][CH2:22][NH:71][C:66](=[NH:69])[NH2:70])[C:65](=[O:109])[OH:110])[OH:98])[OH:107])[OH:103])[OH:102])[OH:90])[OH:100])[OH:101])[OH:104])[OH:106])[OH:105])[OH:108])[N:85]=[C:49]([CH2:29][N:73]=[C:55]([CH:35]1[CH2:16][CH2:19][C:47]([OH:89])=[N:75]1)[OH:99])[OH:91] |
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