| Properties | Image |
|---|
| MNX_ID | MNXM160961 |
 |
| reference | metacycM:CPD-18039 |
| formula | C29H34N5O7 |
| global charge | 1 |
| mol weight | 564.619 |
| InChIKey | KLKJKXQSKPPFSJ-NRBTTYPXSA-O |
| InChI | InChI=1S/C29H33N5O7/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(33(22)4)18(9-30)34(17)19(10-32-29(39)13(3)31)20(14)25(37)27(11)40-5/h13,16-19,22H,7-8,10,31H2,1-6H3,(H,32,39)/p+1/t13?,16-,17-,18-,19-,22-/m0/s1 |
| SMILES | COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)[NH3+])N3[C@@H](C#N)[C@H](C2)N1C |
MNX internals
| InChI (mnx) | InChI=1/C29H33N5O7/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(33(22)4)18(9-30)34(17)19(10-32-29(39)13(3)31)20(14)25(37)27(11)40-5/h13,16-19,22H,7-8,10,31H2,1-6H3,(H,32,39)/t13?,16-,17-,18-,19-,22-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:11]1=[C:27]([O:40][CH3:5])[C:25](=[O:37])[C:20]2=[C:14]([CH2:8][C@H:17]3[C@H:22]4[C:21]5=[C:15]([CH2:7][C@@H:16]([C@H:18]([C:9]#[N:30])[N:34]3[C@H:19]2[CH2:10][N:32]=[C:29]([CH:13]([CH3:3])[NH2:31])[OH:39])[N:33]4[CH3:4])[C:24](=[O:36])[C:12]([CH3:2])=[C:28]([O:41][CH3:6])[C:26]5=[O:38])[C:23]1=[O:35] |
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