| 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@@:40]1([CH2:13][CH2:12][C:34](=[O:55])[OH:56])[C:25]([CH2:15][C:36](=[O:59])[OH:60])=[C:39]2[C@@:44]3([CH3:5])[C@@:42]([CH3:3])([CH2:20][C:38](=[O:63])[OH:64])[C@H:23]([CH2:8][CH2:11][C:33](=[O:53])[OH:54])[C:27](=[N:48]3)[CH:17]=[C:30]3[C@@:41]([CH3:2])([CH2:19][C:37](=[O:61])[OH:62])[C:22]([CH2:7][CH2:10][C:32](=[O:51])[OH:52])=[C:28]([CH2:18][C@@:43]4([CH3:4])[C:24]([CH2:14][C:35](=[O:57])[OH:58])=[C:21]([CH2:6][CH2:9][C:31](=[O:49])[OH:50])[C:26](=[N:47]4)[CH2:16][C:29]1=[N:46]2)[NH:45]3 |
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