| Properties | Image |
|---|
| MNX_ID | MNXM165517 |
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| reference | chebi:142709 |
| formula | C29H40N5O9 |
| global charge | 1 |
| mol weight | 602.665 |
| InChIKey | RKNGHEJZSVXSDR-GAABGNNBSA-O |
| InChI | InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1 |
| SMILES | CN(C)C1=C2C[C@H]3C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]4(O)C(=O)[C@@]3(O)C(=O)C2=C(O)C(NC(=O)C[NH2+]C(C)(C)C)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/t12-,14-,20-,28-,29+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:27]([CH3:2])([CH3:3])[NH:31][CH2:11][C:17](=[N:32][C:15]1=[CH:10][C:16]([N:33]([CH3:4])[CH3:5])=[C:13]2[CH2:8][C@H:12]3[CH2:9][C@H:14]4[C@H:20]([N:34]([CH3:6])[CH3:7])[C:22]([OH:37])=[C:19]([C:25](=[NH:30])[OH:40])[C:24](=[O:39])[C@@:29]4([OH:43])[C:26](=[O:41])[C@@:28]3([OH:42])[C:23](=[O:38])[C:18]2=[C:21]1[OH:36])[OH:35] |
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