(1S,2S,4aS,6S,8aS)-4-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2,6-triyltriacetate | C26H40O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z3LP
FormulaC26H40O7
IUPAC InChI Key
QAZUYOWOVDRWER-DITDEXOOSA-N
IUPAC InChI
InChI=1S/C26H40O7/c1-15(11-12-27)9-10-21-16(2)22(32-18(4)29)23(33-19(5)30)24-25(6,7)13-20(31-17(3)28)14-26(21,24)8/h11,20,22-24,27H,9-10,12-14H2,1-8H3/b15-11+/t20-,22-,23+,24-,26+/m0/s1
IUPAC Name
[(1S,2S,4aS,6S,8aS)-2,6-diacetyloxy-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
Common Name(1S,2S,4aS,6S,8aS)-4-[(3E)-5-Hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,2,6-triyltriacetate
Canonical SMILES (Daylight)
OC/C=C(/CCC1=C(C)[C@H](OC(=O)C)[C@H]([C@@H]2[C@]1(C)C[C@@H](OC(=O)C)CC2(C)C)OC(=O)C)\C
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID335445
ChemSpider ID10184063
Visibility Public
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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 (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
Non-Bonded Interactions Bonds Rule Based:

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Current Processing StateCompleted
Total Processing Time0:06:08 (hh:mm:ss)

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