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I7D : Summary
Code ![](/pdbe/static/images/help.png)
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I7D
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C42 H60 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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612.924 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C)C)C=CCC(C)(C)OC |
Canonical SMILES
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CACTVS |
3.385 |
COC(C)(C)CCC(=O)\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CCC(C)(C)OC)\C)\C)/C=C/CC(C)(C)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KSAQIRSWZGLSET-BOIKDPEESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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105 (45 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-06-10
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Last modified at ![](/pdbe/static/images/help.png)
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2022-11-11
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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