(3β,7α,25R)-3,7-Dihydroxycholest-5-en-26-oicacid | C27H43O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XS9Y
FormulaC27H43O4
IUPAC InChI Key
GYJSAWZGYQXRBS-XTQLREFJSA-N
IUPAC InChI
InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1
IUPAC Name
Common Name(3β,7α,25R)-3,7-Dihydroxycholest-5-en-26-oicacid
Canonical SMILES (Daylight)
O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC[C@H](C(=O)O)C)C)C)O)C1)C
Number of atoms74
Net Charge-1
Forcefieldmultiple
Molecule ID2051348
ChemSpider ID107446993
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (ωB97X/6-31G*) DFT (ωB97X/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:15:12 (hh:mm:ss)

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