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- ChemComp-970: (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 970
NameName: (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one

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Chemical information

Composition
Formula: C23H22O6 / Number of atoms: 51 / Formula weight: 394.417 / Formal charge: 0
Others

5z5z
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 970 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Z5Z
History
Create componentJan 26, 2018
Initial releaseOct 7, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5Oc4c2CC(C(\C)=C)Oc2c3
CACTVS 3.385COc1cc2OC[CH]3Oc4c5C[CH](Oc5ccc4C(=O)[CH]3c2cc1OC)C(C)=C
OpenEye OEToolkits 2.0.6CC(=C)C1Cc2c(ccc3c2OC4COc5cc(c(cc5C4C3=O)OC)OC)O1

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SMILES CANONICAL

CACTVS 3.385COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
OpenEye OEToolkits 2.0.6CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1

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InChI

InChI 1.03InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1

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InChIKey

InChI 1.03JUVIOZPCNVVQFO-HBGVWJBISA-N

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