| Properties | Image |
|---|
| MNX_ID | MNXM147747 |
 |
| reference | metacycM:CPD-18073 |
| formula | C31H54NO8 |
| global charge | 1 |
| mol weight | 568.772 |
| InChIKey | QBBYUEGIXAMUPX-RBVKXQQESA-O |
| InChI | InChI=1S/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3/p+1/b13-12+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 |
| SMILES | CC[C@H]1C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3/b13-12+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:10][C@H:21]1[CH2:14][C@@H:17]([CH3:3])[C:23](=[O:33])/[CH:12]=[CH:13]/[C:31]2([CH3:7])[CH:29]([C@H:20]([CH3:6])[C@@H:25]([CH2:11][CH3:2])[O:38][C:26](=[O:35])[CH2:16][C@@H:24]([OH:34])[C@H:19]([CH3:5])[C@H:28]1[O:39][C@@H:30]1[C@H:27]([OH:36])[C@@H:22]([N:32]([CH3:8])[CH3:9])[CH2:15][C@@H:18]([CH3:4])[O:37]1)[O:40]2 |
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