| Properties | Image |
|---|
| MNX_ID | MNXM148232 |
 |
| reference | metacycM:CPD-17740 |
| formula | C52H81N7O15 |
| global charge | 0 |
| mol weight | 1044.254 |
| InChIKey | NZZDHXBKVFENNY-YBPCKFEPSA-N |
| InChI | InChI=1S/C52H81N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(66)53-36-27-39(65)48(70)57-50(72)44-45(67)30(2)28-59(44)52(74)42(32(4)61)55-49(71)43(38(64)25-33-21-23-34(62)24-22-33)56-47(69)37-26-35(63)29-58(37)51(73)41(31(3)60)54-46(36)68/h9-10,12-13,21-24,30-32,35-39,41-45,48,60-65,67,70H,5-8,11,14-20,25-29H2,1-4H3,(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,72)/b10-9-,13-12-/t30-,31+,32+,35+,36-,37-,38+,39+,41-,42-,43-,44-,45-,48+/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)CC2=CC=C(O)C=C2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C52H81N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(66)53-36-27-39(65)48(70)57-50(72)44-45(67)30(2)28-59(44)52(74)42(32(4)61)55-49(71)43(38(64)25-33-21-23-34(62)24-22-33)56-47(69)37-26-35(63)29-58(37)51(73)41(31(3)60)54-46(36)68/h9-10,12-13,21-24,30-32,35-39,41-45,48,60-65,67,70H,5-8,11,14-20,25-29H2,1-4H3,(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,72)/b10-9-,13-12-/t30-,31+,32+,35+,36-,37-,38+,39+,41-,42-,43-,44-,45-,48+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11]/[CH:12]=[CH:13]\[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][C:40](=[N:53][C@H:36]1[CH2:27][C@@H:39]([OH:65])[C@@H:48]([OH:70])[N:57]=[C:50]([OH:72])[C@@H:44]2[C@@H:45]([OH:67])[C@@H:30]([CH3:2])[CH2:28][N:59]2[C:52](=[O:74])[C@H:42]([C@@H:32]([CH3:4])[OH:61])[N:55]=[C:49]([OH:71])[C@H:43]([C@@H:38]([CH2:25][C:33]2=[CH:22][CH:24]=[C:34]([OH:62])[CH:23]=[CH:21]2)[OH:64])[N:56]=[C:47]([OH:69])[C@@H:37]2[CH2:26][C@@H:35]([OH:63])[CH2:29][N:58]2[C:51](=[O:73])[C@H:41]([C@@H:31]([CH3:3])[OH:60])[N:54]=[C:46]1[OH:68])[OH:66] |
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