| Properties | Image |
|---|
| MNX_ID | MNXM51706 |
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| reference | chebi:51951 |
| formula | C38H46N2O6S |
| global charge | 0 |
| mol weight | 658.861 |
| InChIKey | XWNKYHHWGYBOJU-UHFFFAOYSA-N |
| InChI | InChI=1S/C38H46N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H-,41,42,43,44,45) |
| SMILES | CC(C)(C)C1=[O+]C2=C3CCCN4CCCC(=C34)C=C2C(C=CC=C2N(CCCCCC(=O)O)C3=CC=C(S(=O)(=O)[O-])C=C3C2(C)C)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C38H46N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H-,41,42,43,44,45)/b12-9?,32-15? |
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| SMILES (mnx) | [CH3:1][C:37]([CH3:2])([CH3:3])[C:33]1=[O+:46][C:36]2=[C:28]3[CH2:14][CH2:11][CH2:20][N:39]4[CH2:19][CH2:10][CH2:13][C:26](=[C:35]34)[CH:22]=[C:29]2[C:25]([CH:12]=[CH:9][CH:15]=[C:32]2[C:38]([CH3:4])([CH3:5])[C:30]3=[C:31]([CH:18]=[CH:17][C:27]([S:47]([O-:43])(=[O:44])=[O:45])=[CH:24]3)[N:40]2[CH2:21][CH2:8][CH2:6][CH2:7][CH2:16][C:34](=[O:41])[OH:42])=[CH:23]1 |
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