| Properties | Image |
|---|
| MNX_ID | MNXM163148 |
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| reference | biggM:CE5239 |
| formula | C28H38N3O9S |
| global charge | -1 |
| mol weight | 592.691 |
| InChIKey | RCTUXLCVWTYQMR-MTWSBYMSSA-M |
| InChI | InChI=1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,21,32-33,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/p-1/t13?,14?,17?,18?,19-,21-,28-/m0/s1 |
| SMILES | C[C@]12CCC3C4=C(CCC3C1CC[C@@H]2O)C(SC[C@H](NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=C(O)C(O)=C4 |
MNX internals
| InChI (mnx) | InChI=1/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,21,32-33,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13?,14?,17?,18?,19-,21-,28-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@:28]12[CH2:9][CH2:8][CH:13]3[CH:14]([CH2:2][CH2:3][C:15]4=[C:25]([S:41][CH2:12][C@@H:19]([C:26](=[N:30][CH2:11][C:23](=[O:35])[OH:36])[OH:38])[N:31]=[C:22]([CH2:7][CH2:5][CH:18]([C:27](=[O:39])[OH:40])[NH2:29])[OH:34])[C:24]([OH:37])=[C:20]([OH:32])[CH:10]=[C:16]34)[CH:17]1[CH2:4][CH2:6][C@@H:21]2[OH:33] |
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