C29H46NO12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YQIN
FormulaC29H46NO12
IUPAC InChI Key
BOBKOBZWHILMOU-FYDPAQNESA-N
IUPAC InChI
InChI=1S/C29H46NO12/c1-30(2,3)13-19(33)16-41-28-20(36-4)9-18(10-21(28)37-5)27(35)25(15-32)42-29-22(38-6)11-17(12-23(29)39-7)26(34)24(14-31)40-8/h9-12,19,24-27,31-35H,13-16H2,1-8H3/t19-,24-,25+,26-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]([C@H](c1cc(OC)c(c(c1)OC)OC[C@H](C[N+](C)(C)C)O)O)Oc1c(OC)cc(cc1OC)[C@@H]([C@H](CO)OC)O
Number of atoms88
Net Charge1
Forcefieldmultiple
Molecule ID1820035
Visibility Public
Molecule Tags

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 (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 Time0:04:01 (hh:mm:ss)

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