| Properties | Image |
|---|
| MNX_ID | MNXM1368321 |
 |
| reference | seedM:cpd03761 |
| formula | C44H46N4O16 |
| global charge | -8 |
| mol weight | 886.864 |
| InChIKey | RIWKCBSDRQKWPZ-JNAYEHBVSA-F |
| InChI | InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,45H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-8/t23-,40-,41+,42+,43+,44+/m1/s1 |
| SMILES | C[C@]1(CCC(=O)[O-])C2=NC(=C1CC(=O)[O-])[C@]1(C)N=C(C=C3NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])C[C@]3(C)N=C(C2)C(CCC(=O)[O-])=C3CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,45H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b30-17?/t23-,40-,41+,42+,43+,44+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@:2]1([CH2:3][CH2:4][C:5](=[CH2:6])[CH3:7])[C:8]2=[CH:9][C:10](=[C:11]1[CH2:12][C:13](=[CH2:14])[CH3:15])[C@:16]1([CH3:17])[CH:18]=[C:19]([CH:20]=[C:21]3[CH2:22][C:23](=[C:24]([CH2:25][CH2:26][C:27](=[CH2:28])[CH3:29])[C@:30]3([CH3:31])[CH2:32][C:33](=[CH2:34])[CH3:35])[CH2:36][C@:37]3([CH3:38])[CH:39]=[C:40]([CH2:41]2)[C:42]([CH2:43][CH2:44][N:45](=[NH:46])[NH2:47])=[N:48]3[O:49][O:50](=[O:51])[OH:52])[O:53]([O:54][O:55][O:56](=[O:57])[OH:58])[O@@:59]1([OH:60])[O:61][O:62](=[O:63])[OH:64] |
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