C29H50O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z64C
FormulaC29H50O2
IUPAC InChI Key
GVJHHUAWPYXKBD-KERYWQKISA-N
IUPAC InChI
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22+,29-/m0/s1
IUPAC Name
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]chroman-6-ol
Common Name
Canonical SMILES (Daylight)
C[C@@H](CCC[C@@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@H](CCCC(C)C)C
Number of atoms81
Net Charge0
Forcefieldmultiple
Molecule ID1727362
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:03:59 (hh:mm:ss)

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