| Properties | Image |
|---|
| MNX_ID | MNXM165196 |
 |
| reference | metacycM:CPD-18549 |
| formula | C50H64N12O12S2 |
| global charge | 0 |
| mol weight | 1089.268 |
| InChIKey | QYMSXAXODPEORA-SZZROTLHSA-N |
| InChI | InChI=1S/C50H64N12O12S2/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)48(70)62(10)40(26(3)4)50(72)74-22-36(58-42(64)34-20-52-30-16-12-14-18-32(30)56-34)44(66)54-27(5)45(67)59(7)37(23-75)47(69)61(39)9/h11-20,25-28,35-40,75-76H,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=CN=C3C=CC=CC3=N2)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)C2=CN=C3C=CC=CC3=N2)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N1C |
MNX internals
| InChI (mnx) | InChI=1/C50H64N12O12S2/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)48(70)62(10)40(26(3)4)50(72)74-22-36(58-42(64)34-20-52-30-16-12-14-18-32(30)56-34)44(66)54-27(5)45(67)59(7)37(23-75)47(69)61(39)9/h11-20,25-28,35-40,75-76H,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]([CH2:24][SH:76])[C:48](=[O:70])[N:62]([CH3:10])[C@@H:40]([CH:26]([CH3:3])[CH3:4])[C:50](=[O:72])[O:74][CH2:22][C@@H:36]([N:58]=[C:42]([C:34]2=[N:56][C:32]3=[CH:18][CH:14]=[CH:12][CH:16]=[C:30]3[N:52]=[CH:20]2)[OH:64])[C:44]([OH:66])=[N:54][C@@H:27]([CH3:5])[C:45](=[O:67])[N:59]([CH3:7])[C@H:37]([CH2:23][SH:75])[C:47](=[O:69])[N:61]1[CH3:9] |
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