| Properties | Image |
|---|
| MNX_ID | MNXM157560 |
 |
| reference | chebi:85092 |
| formula | C47H77N13O12 |
| global charge | 0 |
| mol weight | 1016.212 |
| InChIKey | NMSQUFLLXVACSL-KKLOPKFRSA-N |
| InChI | InChI=1S/C47H77N13O12/c1-24(2)19-33(44(68)59-38(25(3)4)45(69)54-26(5)47(71)72)56-43(67)35(21-36(51)62)57-42(66)32(16-10-12-18-49)55-37(63)23-53-41(65)34(20-28-22-52-31-15-8-7-13-29(28)31)58-46(70)39(27(6)61)60-40(64)30(50)14-9-11-17-48/h7-8,13,15,22,24-27,30,32-35,38-39,52,61H,9-12,14,16-21,23,48-50H2,1-6H3,(H2,51,62)(H,53,65)(H,54,69)(H,55,63)(H,56,67)(H,57,66)(H,58,70)(H,59,68)(H,60,64)(H,71,72)/t26-,27?,30-,32-,33-,34-,35-,38-,39-/m0/s1 |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C47H77N13O12/c1-24(2)19-33(44(68)59-38(25(3)4)45(69)54-26(5)47(71)72)56-43(67)35(21-36(51)62)57-42(66)32(16-10-12-18-49)55-37(63)23-53-41(65)34(20-28-22-52-31-15-8-7-13-29(28)31)58-46(70)39(27(6)61)60-40(64)30(50)14-9-11-17-48/h7-8,13,15,22,24-27,30,32-35,38-39,52,61H,9-12,14,16-21,23,48-50H2,1-6H3,(H2,51,62)(H,53,65)(H,54,69)(H,55,63)(H,56,67)(H,57,66)(H,58,70)(H,59,68)(H,60,64)(H,71,72)/t26-,27?,30-,32-,33-,34-,35-,38-,39-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:24]([CH3:2])[CH2:19][C@@H:33]([C:44](=[N:59][C@@H:38]([CH:25]([CH3:3])[CH3:4])[C:45](=[N:54][C@@H:26]([CH3:5])[C:47](=[O:71])[OH:72])[OH:69])[OH:68])[N:56]=[C:43]([C@H:35]([CH2:21][C:36](=[NH:51])[OH:62])[N:57]=[C:42]([C@H:32]([CH2:16][CH2:10][CH2:12][CH2:18][NH2:49])[N:55]=[C:37]([CH2:23][N:53]=[C:41]([C@H:34]([CH2:20][C:28]1=[CH:22][NH:52][C:31]2=[CH:15][CH:8]=[CH:7][CH:13]=[C:29]12)[N:58]=[C:46]([C@H:39]([CH:27]([CH3:6])[OH:61])[N:60]=[C:40]([C@H:30]([CH2:14][CH2:9][CH2:11][CH2:17][NH2:48])[NH2:50])[OH:64])[OH:70])[OH:65])[OH:63])[OH:66])[OH:67] |
|