| Properties | Image |
|---|
| MNX_ID | MNXM105026 |
 |
| reference | chebi:69716 |
| formula | C40H44O13 |
| global charge | 0 |
| mol weight | 732.779 |
| InChIKey | XUCRDWQKBZSMQZ-LNYXZRLXSA-N |
| InChI | InChI=1S/C40H44O13/c1-20-17-40(47)28(29(20)49-21(2)41)33(50-22(3)42)39-19-48-38(6,36(40)52-35(46)25-15-11-8-12-16-25)31(39)27-26(18-37(27,5)53-23(4)43)30(32(39)44)51-34(45)24-13-9-7-10-14-24/h7-16,20,26-31,33,36,47H,17-19H2,1-6H3/t20-,26+,27-,28+,29-,30+,31-,33+,36?,37-,38?,39-,40+/m0/s1 |
| SMILES | CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34CO[C@@](C)(C(OC(=O)C5=CC=CC=C5)[C@@]2(O)C[C@@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@]1(C)OC(C)=O)[C@@H](OC(=O)C1=CC=CC=C1)C4=O |
MNX internals
| InChI (mnx) | InChI=1/C40H44O13/c1-20-17-40(47)28(29(20)49-21(2)41)33(50-22(3)42)39-19-48-38(6,36(40)52-35(46)25-15-11-8-12-16-25)31(39)27-26(18-37(27,5)53-23(4)43)30(32(39)44)51-34(45)24-13-9-7-10-14-24/h7-16,20,26-31,33,36,47H,17-19H2,1-6H3/t20-,26+,27-,28+,29-,30+,31-,33+,36?,37-,38?,39-,40+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:20]1[CH2:17][C@@:40]2([OH:47])[C@H:28]([C@H:29]1[O:49][C:21]([CH3:2])=[O:41])[C@@H:33]([O:50][C:22]([CH3:3])=[O:42])[C@@:39]13[CH2:19][O:48][C:38]([CH3:6])([C@@H:31]1[C@@H:27]1[C@@H:26]([CH2:18][C@:37]1([CH3:5])[O:53][C:23]([CH3:4])=[O:43])[C@@H:30]([O:51][C:34]([C:24]1=[CH:13][CH:9]=[CH:7][CH:10]=[CH:14]1)=[O:45])[C:32]3=[O:44])[CH:36]2[O:52][C:35]([C:25]1=[CH:15][CH:11]=[CH:8][CH:12]=[CH:16]1)=[O:46] |
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