| Properties | Image |
|---|
| MNX_ID | MNXM151767 |
 |
| reference | metacycM:CPD-17240 |
| formula | C54H63N9O28 |
| global charge | -8 |
| mol weight | 1286.133 |
| InChIKey | IQNQHVCBNDLPPP-TZZWSZTESA-F |
| InChI | InChI=1S/C54H71N9O28/c1-26(64)56-23-30-20-28(25-91-30)24-90-29-4-2-27(3-5-29)18-19-55-39(66)12-6-31(48(76)77)57-40(67)13-7-32(49(78)79)58-41(68)15-9-34(51(82)83)61-44(71)21-37(54(88)89)62-45(72)22-38(65)47(75)63-36(53(86)87)10-16-43(70)59-33(50(80)81)8-14-42(69)60-35(52(84)85)11-17-46(73)74/h2-5,20,25,31-38,65H,6-19,21-24H2,1H3,(H,55,66)(H,56,64)(H,57,67)(H,58,68)(H,59,70)(H,60,69)(H,61,71)(H,62,72)(H,63,75)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/p-8/t31-,32-,33-,34-,35-,36-,37?,38?/m0/s1 |
| SMILES | CC(=O)NCC1=CC(COC2=CC=C(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC(NC(=O)CC(O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)=CO1 |
MNX internals
| InChI (mnx) | InChI=1/C54H71N9O28/c1-26(64)56-23-30-20-28(25-91-30)24-90-29-4-2-27(3-5-29)18-19-55-39(66)12-6-31(48(76)77)57-40(67)13-7-32(49(78)79)58-41(68)15-9-34(51(82)83)61-44(71)21-37(54(88)89)62-45(72)22-38(65)47(75)63-36(53(86)87)10-16-43(70)59-33(50(80)81)8-14-42(69)60-35(52(84)85)11-17-46(73)74/h2-5,20,25,31-38,65H,6-19,21-24H2,1H3,(H,55,66)(H,56,64)(H,57,67)(H,58,68)(H,59,70)(H,60,69)(H,61,71)(H,62,72)(H,63,75)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/t31-,32-,33-,34-,35-,36-,37?,38?/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:26](=[N:56][CH2:23][C:30]1=[CH:20][C:28]([CH2:24][O:90][C:29]2=[CH:5][CH:3]=[C:27]([CH2:18][CH2:19][N:55]=[C:39]([CH2:12][CH2:6][C@@H:31]([C:48](=[O:76])[OH:77])[N:57]=[C:40]([CH2:13][CH2:7][C@@H:32]([C:49](=[O:78])[OH:79])[N:58]=[C:41]([CH2:15][CH2:9][C@@H:34]([C:51](=[O:82])[OH:83])[N:61]=[C:44]([CH2:21][CH:37]([C:54](=[O:88])[OH:89])[N:62]=[C:45]([CH2:22][CH:38]([C:47](=[N:63][C@@H:36]([CH2:10][CH2:16][C:43](=[N:59][C@@H:33]([CH2:8][CH2:14][C:42](=[N:60][C@@H:35]([CH2:11][CH2:17][C:46](=[O:73])[OH:74])[C:52](=[O:84])[OH:85])[OH:69])[C:50](=[O:80])[OH:81])[OH:70])[C:53](=[O:86])[OH:87])[OH:75])[OH:65])[OH:72])[OH:71])[OH:68])[OH:67])[OH:66])[CH:2]=[CH:4]2)=[CH:25][O:91]1)[OH:64] |
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