| Properties | Image |
|---|
| MNX_ID | MNXM740981 |
 |
| reference | chebi:80051 |
| formula | C50H62N12O12S2 |
| global charge | 0 |
| mol weight | 1087.252 |
| InChIKey | GULVULFEAVZHHC-IITWSDOJSA-N |
| InChI | InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1 |
| SMILES | CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)C2=NC3=C(C=CC=C3)N=C2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)C1=NC3=C(C=CC=C3)N=C1)COC(=O)[C@H](C(C)C)N(C)C2=O |
MNX internals
| InChI (mnx) | InChI=1/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:25]([CH3:2])[C@H:39]1[C:49](=[O:71])[O:73][CH2:21][C@@H:35]([N:57]=[C:41]([C:33]2=[N:55][C:31]3=[CH:17][CH:13]=[CH:11][CH:15]=[C:29]3[N:51]=[CH:19]2)[OH:63])[C:43]([OH:65])=[N:53][C@@H:28]([CH3:6])[C:46](=[O:68])[N:60]([CH3:8])[C@H:38]2[CH2:24][S:76][S:75][CH2:23][C@@H:37]([C:47](=[O:69])[N:61]1[CH3:9])[N:59]([CH3:7])[C:45](=[O:67])[C@H:27]([CH3:5])[N:54]=[C:44]([OH:66])[C@H:36]([N:58]=[C:42]([C:34]1=[N:56][C:32]3=[CH:18][CH:14]=[CH:12][CH:16]=[C:30]3[N:52]=[CH:20]1)[OH:64])[CH2:22][O:74][C:50](=[O:72])[C@H:40]([CH:26]([CH3:3])[CH3:4])[N:62]([CH3:10])[C:48]2=[O:70] |
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