| Properties | Image |
|---|
| MNX_ID | MNXM165125 |
 |
| reference | seedM:cpd35651 |
| formula | C46H51N10O12S6 |
| global charge | -3 |
| mol weight | 1128.374 |
| InChIKey | UKJDQKDOBHAZPZ-VQKSECAYSA-K |
| InChI | InChI=1S/C46H54N10O12S6/c1-53-29(17-69)43(65)55(3)31(19-71)45(67)73-22-28(52-42(64)38-34(58)14-24-10-6-8-12-26(24)50-38)40(62)48-16-36(60)54(2)30(18-70)44(66)56(4)32(20-72)46(68)74-21-27(39(61)47-15-35(53)59)51-41(63)37-33(57)13-23-9-5-7-11-25(23)49-37/h5-14,27-32,57-58,69-72H,15-22H2,1-4H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)/p-3/t27-,28-,29+,30+,31+,32+/m0/s1 |
| SMILES | CN1C(=O)CNC(=O)[C@@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)CSC(=O)[C@@H](CS)N(C)C(=O)[C@@H](C[S-])N(C)C(=O)CNC(=O)[C@@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)CSC(=O)[C@@H](C[S-])N(C)C(=O)[C@H]1C[S-] |
MNX internals
| InChI (mnx) | InChI=1/C46H54N10O12S6/c1-53-29(17-69)43(65)55(3)31(19-71)45(67)73-22-28(52-42(64)38-34(58)14-24-10-6-8-12-26(24)50-38)40(62)48-16-36(60)54(2)30(18-70)44(66)56(4)32(20-72)46(68)74-21-27(39(61)47-15-35(53)59)51-41(63)37-33(57)13-23-9-5-7-11-25(23)49-37/h5-14,27-32,57-58,69-72H,15-22H2,1-4H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)/t27-,28-,29+,30+,31+,32+/m0/s1 |
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| SMILES (mnx) | [CH3:1][N:53]1[C@H:29]([CH2:17][SH:69])[C:43](=[O:65])[N:55]([CH3:3])[C@H:31]([CH2:19][SH:71])[C:45](=[O:67])[S:73][CH2:22][C@H:28]([NH:52][C:42]([C:38]2=[N:50][C:26]3=[CH:12][CH:8]=[CH:6][CH:10]=[C:24]3[CH:14]=[C:34]2[OH:58])=[O:64])[C:40]([OH:62])=[N:48][CH2:16][C:36](=[O:60])[N:54]([CH3:2])[C@H:30]([CH2:18][SH:70])[C:44](=[O:66])[N:56]([CH3:4])[C@H:32]([CH2:20][SH:72])[C:46](=[O:68])[S:74][CH2:21][C@H:27]([NH:51][C:41]([C:37]2=[N:49][C:25]3=[CH:11][CH:7]=[CH:5][CH:9]=[C:23]3[CH:13]=[C:33]2[OH:57])=[O:63])[C:39]([OH:61])=[N:47][CH2:15][C:35]1=[O:59] |
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