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- ChemComp-BIV: 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HY... -

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Basic information

EntryDatabase: PDB chemical components / ID: BIV
NameName: 21-nor-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 20-(4-hydroxy-4-methylpentyl)-, (1A,3B,5Z,7E)
Synonyms: GEMINI

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Chemical information

Composition
Formula: C32H54O4 / Number of atoms: 90 / Formula weight: 502.769 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BIV / Ideal coordinates details: Corina
History
Create componentJun 20, 2006
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(CCCC(O)(C)C)CCCC(O)(C)C)CCC12)CC(O)C3
CACTVS 3.385CC(C)(O)CCCC(CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.7.5CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC(C)(C)O)CCCC(C)(C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)CCCC(CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.7.5C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C(CCCC(C)(C)O)CCCC(C)(C)O

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InChI

InChI 1.03InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1

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InChIKey

InChI 1.03WTQXZYVWLNPNEX-LKUPKUSPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
OpenEye OEToolkits 1.5.0(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethyl-undecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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