| Properties | Image |
|---|
| MNX_ID | MNXM1370921 |
 |
| reference | seedM:cpd03913 |
| formula | C45H58N6O12 |
| global charge | -4 |
| mol weight | 874.989 |
| InChIKey | ZGGWTIPDUOTHRA-FVLIVPSMSA-J |
| InChI | InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
| SMILES | CC1=C2[NH+]=C(C=C3N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:2]1=[C:3]2[CH:4]=[C:5]([CH:6]=[C:7]3[CH2:8]/[C:9](=[C:10](\[CH3:11])[C:12]4=[CH:13][C@@:14]([CH3:15])([C@H:16]5[CH:17]=[C:18]1[C@:19]([CH3:20])([CH2:21][CH2:22][C:23](=[CH2:24])[CH3:25])[C@@H:26]5[CH2:27][C:28](=[CH2:29])[CH3:30])[C@@:31]([CH3:32])([CH2:33][C:34]([CH3:35])=[CH2:36])[CH:37]4[CH2:38][CH2:39][C:40](=[CH2:41])[CH3:42])[C@:43]([CH3:44])([CH2:45][N:46]([NH2:47])=[NH:48])[N:49]3[NH:50][NH:51][O:52](=[O:53])[OH:54])[O:55]([OH:56])([OH:57])[O:58]2[O:59][O:60][O:61](=[O:62])[OH:63] |
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