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- ChemComp-9Z9: (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]sp... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 9Z9
NameName: (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
Commentdetergent*YM

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Chemical information

Composition
Formula: C34H56O5 / Number of atoms: 95 / Formula weight: 544.805 / Formal charge: 0
Others

6agf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Z9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AGF
History
Create componentSep 7, 2018
Initial releaseOct 10, 2018
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 12.01CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(C)C(=CC5)CC(CC6)OCCC(COC)COC
CACTVS 3.385COCC(CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)COC
OpenEye OEToolkits 2.0.6CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC)COC)C)C)C)OC1

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SMILES CANONICAL

CACTVS 3.385COCC(CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1)COC
OpenEye OEToolkits 2.0.6C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(COC)COC)C)C)C)OC1

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InChI

InChI 1.03InChI=1S/C34H56O5/c1-22-9-15-34(38-19-22)23(2)31-30(39-34)18-29-27-8-7-25-17-26(37-16-12-24(20-35-5)21-36-6)10-13-32(25,3)28(27)11-14-33(29,31)4/h7,22-24,26-31H,8-21H2,1-6H3/t22-,23+,26+,27-,28+,29+,30+,31+,32+,33+,34-/m1/s1

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InChIKey

InChI 1.03CEEBZAXXSRFQIC-GZSGZGDASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
OpenEye OEToolkits 2.0.6(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-16-[4-methoxy-3-(methoxymethyl)butoxy]-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]

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