(3β)-25-Hydroxycholest-5-en-3-ylhydrogensulfate | C27H45O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4J1I
FormulaC27H45O5S
IUPAC InChI Key
PIUZYOCNZPYXOA-ZHHJOTBYSA-N
IUPAC InChI
InChI=1S/C27H46O5S/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31)/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
IUPAC Name
Common Name(3β)-25-Hydroxycholest-5-en-3-ylhydrogensulfate
Canonical SMILES (Daylight)
C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)CCCC(O)(C)C
Number of atoms78
Net Charge-1
Forcefieldmultiple
Molecule ID2051352
ChemSpider ID9758645
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time5:40:38 (hh:mm:ss)

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