| Properties | Image |
|---|
| MNX_ID | MNXM167337 |
 |
| reference | sabiorkM:20021 |
| formula | C30H31BF2N5NaO6S |
| global charge | 0 |
| mol weight | 661.472 |
| InChIKey | YDFIBVMTWUHKCC-XBWPFFOSSA-M |
| InChI | InChI=1S/C30H32BF2N5O6S.Na/c1-16-13-17(2)37-22(16)14-20-8-7-19(38(20)31(37,32)33)9-12-23(39)34-18-5-10-21(11-6-18)44-15-24(40)35-25-27(41)36-26(29(42)43)30(3,4)45-28(25)36;/h5-8,10-11,13-14,25-26,28H,9,12,15H2,1-4H3,(H,34,39)(H,35,40)(H,42,43);/q;+1/p-1/t25-,26+,28-;/m1./s1 |
| SMILES | CC1=CC(C)=C2C=C3C=CC(CCC(=O)NC4=CC=C(OCC([O-])=N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)C=C4)=[N+]3[B-](F)(F)N12.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C30H32BF2N5O6S.Na/c1-16-13-17(2)37-22(16)14-20-8-7-19(38(20)31(37,32)33)9-12-23(39)34-18-5-10-21(11-6-18)44-15-24(40)35-25-27(41)36-26(29(42)43)30(3,4)45-28(25)36;/h5-8,10-11,13-14,25-26,28H,9,12,15H2,1-4H3,(H,34,39)(H,35,40)(H,42,43);/q;+1/t25-,26+,28-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C:16]1=[C:22]2[CH:14]=[C:20]3[CH:8]=[CH:7][C:19]([CH2:9][CH2:12][C:23]([NH:34][C:18]4=[CH:6][CH:11]=[C:21]([O:44][CH2:15][C:24](=[N:35][C@@H:25]5[C:27](=[O:41])[N:36]6[C@@H:26]([C:29](=[O:42])[OH:43])[C:30]([CH3:3])([CH3:4])[S:45][C@H:28]56)[OH:40])[CH:10]=[CH:5]4)=[O:39])=[N+:38]3[B-:31]([F:32])([F:33])[N:37]2[C:17]([CH3:2])=[CH:13]1.[Na+:46] |
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