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- ChemComp-SO1: [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,7A.ALPHA.,8A.BETA... -

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Basic information

EntryDatabase: PDB chemical components / ID: SO1
NameName: [1R-(1.alpha.,3A.beta.,4.beta.,4A.beta.,7.beta.,7A.alpha.,8A.beta.)]8A-[(6-deoxy-4-O-methyl-beta-D-altropyranosyloxy)methyl]-4-formyl-4,4A,5,6,7,7A,8,8A-octahydro-7-methyl-3-(1-methylethyl)-1,4- ...Name: [1R-(1.alpha.,3A.beta.,4.beta.,4A.beta.,7.beta.,7A.alpha.,8A.beta.)]8A-[(6-deoxy-4-O-methyl-beta-D-altropyranosyloxy)methyl]-4-formyl-4,4A,5,6,7,7A,8,8A-octahydro-7-methyl-3-(1-methylethyl)-1,4-methano-S-indacene-3A(1H)-carboxylic acid
Synonyms: SORDARIN

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Chemical information

Composition
Formula: C27H42O8 / Number of atoms: 77 / Formula weight: 494.618 / Formal charge: 0
Others

1n0u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SO1 / Model coordinates PDB-ID: 1N0U
History
Create componentJan 20, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O)C53C4(COC1OC(C(OC)C(O)C1O)C)CC2C(C)CCC2C3(C=O)CC4CC5C(C)C
CACTVS 3.341CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[C]5(C[CH]2C[CH](C(C)C)[C]35C(O)=O)C=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC1CCC2C1CC3(C4CC(C3(C2(C4)C=O)C(=O)O)C(C)C)COC5C(C(C(C(O5)C)OC)O)O

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C[C@H](C(C)C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H]4CC([C@@]3([C@@]2(C4)C=O)C(=O)O)C(C)C)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O

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InChI

InChI 1.03InChI=1S/C27H42O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h11,13-23,29-30H,6-10,12H2,1-5H3,(H,31,32)/t14-,15-,16+,17-,18-,19?,20+,21+,22-,23-,25+,26+,27+/m1/s1

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InChIKey

InChI 1.03DIBGPTPYRVEPSP-OHFCZZTFSA-N

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