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PDBeChem : Molecule Descriptors
Molecule : HC9
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RZPAXNJLEKLXNO-GFKLAVDKSA-N |
3 |
SMILES
|
CACTVS |
3.352 |
CC(C)CC[CH](O)[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O |
5 |
Canonical SMILES
|
CACTVS |
3.352 |
CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O |
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