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- ChemComp-ZEX: (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZEX
NameName: (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol

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Chemical information

Composition
Formula: C40H56O2 / Number of atoms: 98 / Formula weight: 568.871 / Formal charge: 0
Others

2avl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZEX / Ideal coordinates details: not provided / Model coordinates PDB-ID: 2AVL
History
Create componentSep 6, 2005
Modify descriptorJun 4, 2011
Other modificationOct 30, 2017
External linksUniChem / ChemSpider / PubChem / 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 10.04OC2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=CC(C)C(O)CC1(C)C)C)C)C)C)C(C)(C)C2)C
CACTVS 3.341C[CH]1C=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C)C(C)(C)C[CH]1O
OpenEye OEToolkits 1.5.0CC1C=C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C

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SMILES CANONICAL

CACTVS 3.341C[C@H]1C=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H]1O
OpenEye OEToolkits 1.5.0CC1C=C(C(CC1O)(C)C)C=CC(=C\C=C\C(=CC=CC=C(C)C=C\C=C(/C)\C=CC2=C(C[C@@H](CC2(C)C)O)C)C)C

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InChI

InChI 1.03InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-25-34(6)38(42)28-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-33(5)26-36(41)27-40(37,9)10/h11-25,34,36,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,36-,38+/m0/s1

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InChIKey

InChI 1.03YRMDXLDAZBQLBK-WIHRHFSMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol
OpenEye OEToolkits 1.5.0(1S)-4-[(3E,13E)-18-(4-hydroxy-3,6,6-trimethyl-1-cyclohexenyl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

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