| Properties | Image |
|---|
| MNX_ID | MNXM726809 |
 |
| reference | chebi:69052 |
| formula | C48H56N10O12S6 |
| global charge | 0 |
| mol weight | 1157.436 |
| InChIKey | UPGGKUQISSWRJJ-XLTUSUNSSA-N |
| InChI | InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m0/s1 |
| SMILES | CSC[C@@H]1C(=O)SC[C@H](NC(=O)C2=C(O)C=C3C=CC=CC3=N2)C(=O)NCC(=O)N(C)[C@@H]2CSSC[C@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@@H](NC(=O)C1=C(O)C=C3C=CC=CC3=N1)CSC(=O)[C@@H](CSC)N(C)C2=O |
MNX internals
| InChI (mnx) | InChI=1/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][N:55]1[C@@H:31]2[CH2:23][S:75][S:76][CH2:24][C@H:32]([C:46](=[O:68])[N:58]([CH3:4])[C@H:34]([CH2:22][S:72][CH3:6])[C:48](=[O:70])[S:74][CH2:19][C@H:29]([NH:53][C:43]([C:39]3=[N:51][C:27]4=[CH:13][CH:9]=[CH:7][CH:11]=[C:25]4[CH:15]=[C:35]3[OH:59])=[O:65])[C:41]([OH:63])=[N:49][CH2:17][C:37]1=[O:61])[N:56]([CH3:2])[C:38](=[O:62])[CH2:18][N:50]=[C:42]([OH:64])[C@@H:30]([NH:54][C:44]([C:40]1=[N:52][C:28]3=[CH:14][CH:10]=[CH:8][CH:12]=[C:26]3[CH:16]=[C:36]1[OH:60])=[O:66])[CH2:20][S:73][C:47](=[O:69])[C@@H:33]([CH2:21][S:71][CH3:5])[N:57]([CH3:3])[C:45]2=[O:67] |
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