| Properties | Image |
|---|
| MNX_ID | MNXM158998 |
 |
| reference | keggD:D10598 |
| formula | C100H152N14O25 |
| global charge | 0 |
| mol weight | 1950.389 |
| InChIKey | AWMWWEBJJCSJHI-MVJJBPFMSA-N |
| InChI | InChI=1S/2C50H67N7O8.9H2O/c2*1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9;;;;;;;;;/h2*14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63);9*1H2/t2*38-,39-,40-,41-,42-,43-;;;;;;;;;/m00........./s1 |
| SMILES | COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1=CC=C([C@@H]2CC[C@@H](C3=CC=C(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C=C3)N2C2=CC=C(C(C)(C)C)C=C2)C=C1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1=CC=C([C@@H]2CC[C@@H](C3=CC=C(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C=C3)N2C2=CC=C(C(C)(C)C)C=C2)C=C1)C(C)C.O.O.O.O.O.O.O.O.O |
MNX internals
| InChI (mnx) | InChI=1/2C50H67N7O8.9H2O/c2*1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9;;;;;;;;;/h2*14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63);9*1H2/t2*38-,39-,40-,41-,42-,43-;;;;;;;;;/m00........./s1 |
 |
| SMILES (mnx) | [CH3:1][CH:30]([CH3:2])[C@@H:42]([C:46]([N:55]1[CH2:28][CH2:10][CH2:12][C@H:40]1[C:44]([NH:51][C:35]1=[CH:21][CH:15]=[C:32]([C@@H:38]2[CH2:26][CH2:27][C@@H:39]([C:33]3=[CH:17][CH:23]=[C:36]([NH:52][C:45]([C@@H:41]4[CH2:13][CH2:11][CH2:29][N:56]4[C:47]([C@H:43]([CH:31]([CH3:3])[CH3:4])[N:54]=[C:49]([OH:63])[O:65][CH3:9])=[O:61])=[O:59])[CH:22]=[CH:16]3)[N:57]2[C:37]2=[CH:25][CH:19]=[C:34]([C:50]([CH3:5])([CH3:6])[CH3:7])[CH:18]=[CH:24]2)[CH:14]=[CH:20]1)=[O:58])=[O:60])[N:53]=[C:48]([OH:62])[O:64][CH3:8].[CH3:66][CH:95]([CH3:67])[C@@H:107]([C:111]([N:120]1[CH2:93][CH2:75][CH2:77][C@H:105]1[C:109]([NH:116][C:100]1=[CH:86][CH:80]=[C:97]([C@@H:103]2[CH2:91][CH2:92][C@@H:104]([C:98]3=[CH:82][CH:88]=[C:101]([NH:117][C:110]([C@@H:106]4[CH2:78][CH2:76][CH2:94][N:121]4[C:112]([C@H:108]([CH:96]([CH3:68])[CH3:69])[N:119]=[C:114]([OH:128])[O:130][CH3:74])=[O:126])=[O:124])[CH:87]=[CH:81]3)[N:122]2[C:102]2=[CH:90][CH:84]=[C:99]([C:115]([CH3:70])([CH3:71])[CH3:72])[CH:83]=[CH:89]2)[CH:79]=[CH:85]1)=[O:123])=[O:125])[N:118]=[C:113]([OH:127])[O:129][CH3:73].[OH2:131].[OH2:132].[OH2:133].[OH2:134].[OH2:135].[OH2:136].[OH2:137].[OH2:138].[OH2:139] |
|