| Properties | Image |
|---|
| MNX_ID | MNXM1106120 |
 |
| reference | chebi:93221 |
| formula | C44H69NO12 |
| global charge | 0 |
| mol weight | 804.031 |
| InChIKey | QJJXYPPXXYFBGM-CLAWHKJSSA-N |
| InChI | InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 |
| SMILES | C=CC[C@@H]1C=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[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
MNX internals
| InChI (mnx) | InChI=1/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19?,27-21?/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]=[CH:10][CH2:13][C@@H:31]1[CH:19]=[C:25]([CH3:2])[CH2:18][C@H:26]([CH3:3])[CH2:20][C@H:37]([O:54][CH3:8])[C@@H:40]2[C@@H:38]([O:55][CH3:9])[CH2:22][C@@H:28]([CH3:5])[C@:44]([OH:52])([C:41](=[O:49])[C:42](=[O:50])[N:45]3[CH2:17][CH2:12][CH2:11][CH2:14][C@H:32]3[C:43](=[O:51])[O:56][C@H:39]([C:27]([CH3:4])=[CH:21][C@@H:30]3[CH2:15][CH2:16][C@@H:33]([OH:46])[C@H:36]([O:53][CH3:7])[CH2:23]3)[C@H:29]([CH3:6])[C@@H:34]([OH:47])[CH2:24][C:35]1=[O:48])[O:57]2 |
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