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PDBeChem : Molecule Descriptors
Molecule : CM5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RVTGFZGNOSKUDA-ZNGNCRBCSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO |
4 |
SMILES
|
CACTVS |
3.341 |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
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