| Properties | Image |
|---|
| MNX_ID | MNXM162005 |
 |
| reference | chebi:87401 |
| formula | C56H68N10O14S2 |
| global charge | 0 |
| mol weight | 1169.35 |
| InChIKey | VABRZWDEEDQLRD-VGGJGGOJSA-N |
| InChI | InChI=1S/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)/t27-,28-,29?,30-,31-,36+,37+,38-,43+,52-,55-,56-/m0/s1 |
| SMILES | CCC(C)S[C@@H]1SC[C@H]2C(=O)N(C)[C@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)C3=C(O)C=C4C=CC=CC4=N3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)C1=C(O)C=C3C=CC=CC3=N1)C(=O)N[C@@H](C)C(=O)N2C |
MNX internals
| InChI (mnx) | InChI=1/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)/t27-,28-,29?,30-,31-,36+,37+,38-,43+,52-,55-,56-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:11][CH:29]([CH3:4])[S:82][C@H:52]1[C@H:43]2[C:51](=[O:76])[N:66]([CH3:10])[C@:56]3([CH2:23][C@@H:28]3[CH3:3])[C:54](=[O:78])[O:80][CH2:25][C@@H:36]([NH:61][C:46]([C:41]3=[N:59][C:34]4=[CH:18][CH:14]=[CH:12][CH:16]=[C:32]4[CH:20]=[C:39]3[OH:67])=[O:71])[C:44]([OH:69])=[N:57][C@@H:30]([CH3:5])[C:48](=[O:73])[N:63]([CH3:7])[C@@H:38]([CH2:26][S:81]1)[C:50](=[O:75])[N:65]([CH3:9])[C@:55]1([CH2:22][C@@H:27]1[CH3:2])[C:53](=[O:77])[O:79][CH2:24][C@@H:37]([NH:62][C:47]([C:42]1=[N:60][C:35]3=[CH:19][CH:15]=[CH:13][CH:17]=[C:33]3[CH:21]=[C:40]1[OH:68])=[O:72])[C:45]([OH:70])=[N:58][C@@H:31]([CH3:6])[C:49](=[O:74])[N:64]2[CH3:8] |
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