| Properties | Image |
|---|
| MNX_ID | MNXM14645 |
 |
| reference | metacycM:CPD-10014 |
| formula | C43H67NO12 |
| global charge | 0 |
| mol weight | 790.004 |
| InChIKey | VHOPGJHKSPGXIZ-MRGDQNHUSA-N |
| InChI | InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29?,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 |
| SMILES | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
MNX internals
| InChI (mnx) | InChI=1/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29?,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]=[CH:9][CH2:12][C@@H:30]1/[CH:18]=[C:24](\[CH3:2])[CH2:17][C@H:25]([CH3:3])[CH2:19][C@H:36]([O:53][CH3:7])[C@@H:39]2[C@@H:37]([O:54][CH3:8])[CH2:21][C@@H:27]([CH3:5])[C@:43]([OH:52])([C:40](=[O:49])[C:41](=[O:50])[N:44]3[CH2:16][CH2:11][CH2:10][CH2:13][C@H:31]3[C:42](=[O:51])[O:55][C@H:38](/[C:26]([CH3:4])=[CH:20]/[CH:29]3[CH2:14][CH2:15][C@@H:32]([OH:45])[C@H:35]([OH:48])[CH2:22]3)[C@H:28]([CH3:6])[C@@H:33]([OH:46])[CH2:23][C:34]1=[O:47])[O:56]2 |
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