| Properties | Image |
MNX_ID | MNXM161528 |
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reference | chebi:68630 |
formula | C32H35N2O12S4 |
global charge | -3 |
mol weight | 767.902 |
InChIKey | WKWHOLCUESSZIQ-UHFFFAOYSA-K |
InChI | InChI=1S/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p-3 |
SMILES | CC(/C=C/C=C1/N(CCS(=O)(=O)[O-])C2=CC=C(S(=O)(=O)[O-])C=C2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])C2=CC=C(S(=O)(=O)[O-])C=C2C1(C)C |
MNX internals
InChI (mnx) | InChI=1/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46) |
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SMILES (mnx) | [CH3:1][C:22](=[CH:8][CH:6]=[CH:10][C:29]1=[N+:33]([CH2:16][CH2:18][S:47](=[O:35])(=[O:36])[OH:37])[C:27]2=[C:25]([CH:20]=[C:23]([S:49](=[O:41])(=[O:42])[OH:43])[CH:12]=[CH:14]2)[C:31]1([CH3:2])[CH3:3])[CH:9]=[CH:7][CH:11]=[C:30]1[C:32]([CH3:4])([CH3:5])[C:26]2=[C:28]([CH:15]=[CH:13][C:24]([S:50](=[O:44])(=[O:45])[O-:46])=[CH:21]2)[N:34]1[CH2:17][CH2:19][S:48]([OH:38])(=[O:39])=[O:40] |
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