| Properties | Image |
|---|
| MNX_ID | MNXM165179 |
 |
| reference | metacycM:CPD-18558 |
| formula | C48H58N10O12S6 |
| global charge | 0 |
| mol weight | 1159.452 |
| InChIKey | ZHCCHTJVOZJYMH-XLTUSUNSSA-N |
| InChI | InChI=1S/C48H58N10O12S6/c1-55-31(19-71)45(67)57(3)33(23-73-5)47(69)75-22-30(54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)42(64)50-18-38(62)56(2)32(20-72)46(68)58(4)34(24-74-6)48(70)76-21-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60,71-72H,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](CS)C(=O)N(C)[C@H](CSC)C(=O)SC[C@H](NC(=O)C2=C(O)C=C3C=CC=CC3=N2)C(=O)NCC(=O)N(C)[C@H](CS)C(=O)N1C |
MNX internals
| InChI (mnx) | InChI=1/C48H58N10O12S6/c1-55-31(19-71)45(67)57(3)33(23-73-5)47(69)75-22-30(54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)42(64)50-18-38(62)56(2)32(20-72)46(68)58(4)34(24-74-6)48(70)76-21-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60,71-72H,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]([CH2:19][SH:71])[C:45](=[O:67])[N:57]([CH3:3])[C@H:33]([CH2:23][S:73][CH3:5])[C:47](=[O:69])[S:75][CH2:22][C@H:30]([NH:54][C:44]([C:40]2=[N:52][C:28]3=[CH:14][CH:10]=[CH:8][CH:12]=[C:26]3[CH:16]=[C:36]2[OH:60])=[O:66])[C:42]([OH:64])=[N:50][CH2:18][C:38](=[O:62])[N:56]([CH3:2])[C@H:32]([CH2:20][SH:72])[C:46](=[O:68])[N:58]([CH3:4])[C@H:34]([CH2:24][S:74][CH3:6])[C:48](=[O:70])[S:76][CH2:21][C@H:29]([NH:53][C:43]([C:39]2=[N:51][C:27]3=[CH:13][CH:9]=[CH:7][CH:11]=[C:25]3[CH:15]=[C:35]2[OH:59])=[O:65])[C:41]([OH:63])=[N:49][CH2:17][C:37]1=[O:61] |
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