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8V6 : Summary
Code
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8V6
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One-letter code
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X
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Molecule name
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(2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
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Systematic names
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Formula
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C25 H30 O4
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Formal charge
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0
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Molecular weight
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394.503 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC(C)=CC(O)=O)C(=C2)C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1)C#CCOC2CC(C(C(=C2)C)(C=CC(=CC(=O)O)C)O)(C)C |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc(cc1)C#CCO[C@H]2CC(C)(C)[C@@](O)(\C=C\C(C)=C/C(O)=O)C(=C2)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1)C#CCO[C@H]2CC([C@](C(=C2)C)(/C=C/C(=C\C(=O)O)/C)O)(C)C |
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IUPAC InChI | InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1 |
IUPAC InChI key | WPPIXXDTHHCJMC-CRNWAGJPSA-N |
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wwPDB Information |
Atom count
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59 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-10-03
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Last modified at
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2018-04-13
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Status
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Released
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Obsoleted
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Not Assigned
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