| Properties | Image |
|---|
| MNX_ID | MNXM727785 |
 |
| reference | seedM:cpd11313 |
| formula | C49H56FeN4O5 |
| global charge | -2 |
| mol weight | 836.855 |
| InChIKey | FISPASSVCDRERW-KVGORYHISA-J |
| InChI | InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-; |
| SMILES | C=CC1=C(C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+2] |
MNX internals
| InChI (mnx) | InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46?; |
 |
| SMILES (mnx) | [CH2:1]=[CH:10][C:35]1=[C:31]([CH3:6])[c:40]2[cH:26][c:45]3[c:49]([CH:46]([CH2:19][CH2:13]/[CH:18]=[C:30](\[CH3:5])[CH2:17][CH2:12]/[CH:16]=[C:29](\[CH3:4])[CH2:15][CH2:11][CH:14]=[C:28]([CH3:2])[CH3:3])[OH:54])[c:34]([CH3:9])[c:41]([cH:24][c:38]4[c:32]([CH3:7])[c:36]([CH2:20][CH2:22][C:47](=[O:55])[OH:56])[c:43]([cH:27][c:44]5[n:52][c:39]([cH:25][c:42]1[n:50]2)[C:33]([CH3:8])=[C:37]5[CH2:21][CH2:23][C:48](=[O:57])[OH:58])[nH:51]4)[nH:53]3.[Fe+2:59] |
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