| Properties | Image |
|---|
| MNX_ID | MNXM3616 |
 |
| reference | biggM:6thf |
| formula | C44H51N12O21 |
| global charge | -7 |
| mol weight | 1083.955 |
| InChIKey | RHFQTNBPRPNTAS-IHGOVTEFSA-G |
| InChI | InChI=1S/C44H58N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,20-25,51,53H,5-17,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H4,50,52,54,55,64)/p-7/t20?,21?,22?,23?,24?,25?,43?,44-/m1/s1 |
| SMILES | NC1=NC2=C(NC(CNC3=CC=C(C(=O)N(C(=O)CCC(N)C(=O)[O-])[C@](C(=O)CCC(N)C(=O)[O-])(C(=O)OC(=O)CCC(N)C(=O)[O-])C(CC(=O)[O-])(C(=O)CCC(N)C(=O)[O-])C(=O)CCC(N)C(=O)[O-])C=C3)CN2)C([O-])=N1 |
MNX internals
| InChI (mnx) | InChI=1/C44H58N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,20-25,51,53H,5-17,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H4,50,52,54,55,64)/t20?,21?,22?,23?,24?,25?,43?,44-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:19]([NH:51][CH2:16][CH:20]2[CH2:17][NH:52][C:33]3=[C:32]([C:34]([OH:64])=[N:55][C:42](=[NH:50])[NH:54]3)[NH:53]2)=[CH:4][CH:2]=[C:18]1[C:35]([N:56]([C:29]([CH2:13][CH2:8][CH:24]([C:39](=[O:72])[OH:73])[NH2:48])=[O:60])[C@:44]([C:28]([CH2:12][CH2:7][CH:23]([C:38](=[O:70])[OH:71])[NH2:47])=[O:59])([C:41](=[O:76])[O:77][C:31]([CH2:14][CH2:9][CH:25]([C:40](=[O:74])[OH:75])[NH2:49])=[O:63])[C:43]([CH2:15][C:30](=[O:61])[OH:62])([C:26]([CH2:10][CH2:5][CH:21]([C:36](=[O:66])[OH:67])[NH2:45])=[O:57])[C:27]([CH2:11][CH2:6][CH:22]([C:37](=[O:68])[OH:69])[NH2:46])=[O:58])=[O:65] |
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