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- ChemComp-YUV: (25R)-14beta,17beta-spirost-5-en-3beta-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: YUV
NameName: (25R)-14beta,17beta-spirost-5-en-3beta-ol

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Chemical information

Composition
Formula: C27H42O3 / Number of atoms: 72 / Formula weight: 414.621 / Formal charge: 0
Others

7mbv

Type: non-polymer / PDB classification: HETAIN / Three letter code: YUV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MBV
History
Create componentApr 1, 2021
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / KEGG_Ligand / LipidMaps / Metabolights / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC21CCC(C)CO2
CACTVS 3.385C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C
OpenEye OEToolkits 2.0.7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C
OpenEye OEToolkits 2.0.7C[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)O)C)C)C)OC1

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InChI

InChI 1.03InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

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InChIKey

InChI 1.03WQLVFSAGQJTQCK-VKROHFNGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(25R)-14beta,17beta-spirost-5-en-3beta-ol
OpenEye OEToolkits 2.0.7(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-ol

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PDB entries

Showing all 7 items

7mbp

7mbq

7mbr

7mbs

7mbt

7mbu

7mbv

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