| Properties | Image |
|---|
| MNX_ID | MNXM1174224 |
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| reference | envipathM:...c2f3972323c4 |
| formula | C28H32O9S2 |
| global charge | -2 |
| mol weight | 576.689 |
| InChIKey | QRDUFUBQBITVPI-UHFFFAOYSA-L |
| InChI | InChI=1S/C28H34O9S2/c1-24(2)20-9-10-26(24,15-38(32,33)34)22(29)19(20)13-17-5-7-18(8-6-17)14-21-23(30)27(16-39(35,36)37)11-12-28(21,31)25(27,3)4/h5-8,13-14,20,31H,9-12,15-16H2,1-4H3,(H,32,33,34)(H,35,36,37)/p-2 |
| SMILES | CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2=CC1=CC=C(C=C2C(=O)C3(CS(=O)(=O)[O-])CCC2(O)C3(C)C)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C28H34O9S2/c1-24(2)20-9-10-26(24,15-38(32,33)34)22(29)19(20)13-17-5-7-18(8-6-17)14-21-23(30)27(16-39(35,36)37)11-12-28(21,31)25(27,3)4/h5-8,13-14,20,31H,9-12,15-16H2,1-4H3,(H,32,33,34)(H,35,36,37)/b19-13?,21-14?/t20?,26?,27?,28? |
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| SMILES (mnx) | [CH3:1][C:24]1([CH3:2])[CH:20]2[CH2:9][CH2:10][C:26]1([CH2:15][S:38]([OH:32])(=[O:33])=[O:34])[C:22](=[O:29])[C:19]2=[CH:13][C:17]1=[CH:6][CH:8]=[C:18]([CH:14]=[C:21]2[C:23](=[O:30])[C:27]3([CH2:16][S:39]([OH:35])(=[O:36])=[O:37])[CH2:11][CH2:12][C:28]2([OH:31])[C:25]3([CH3:3])[CH3:4])[CH:7]=[CH:5]1 |
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