(3alpha,8alpha,9beta,10alpha,13alpha,14beta,17alpha,20S)-Cholest-5-en-3-ol | C27H46O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)U0X3
FormulaC27H46O
IUPAC InChI Key
HVYWMOMLDIMFJA-HFRBDLMJSA-N
IUPAC InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m0/s1
IUPAC Name
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Common Name(3alpha,8alpha,9beta,10alpha,13alpha,14beta,17alpha,20S)-Cholest-5-en-3-ol
Canonical SMILES (Daylight)
CC(CCC[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)O)C)C
Number of atoms74
Net Charge0
Forcefieldmultiple
Molecule ID276028
ChemSpider ID9178772
Visibility Public
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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 (B3LYP/6-31G*) DFT (B3LYP/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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:02:03 (hh:mm:ss)

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