(7beta,9beta,24S)-7,24-Dihydroxy-1-oxo-9,19-cyclolanost-2-en-25-ylbeta-D-glucopyranoside | C36H58O9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IDWO
FormulaC36H58O9
IUPAC InChI Key
SWNUBPWWSLUXMU-MVNMJQGYSA-N
IUPAC InChI
InChI=1S/C36H58O9/c1-19(8-9-24(39)32(4,5)45-30-28(43)27(42)26(41)22(17-37)44-30)20-10-13-34(7)29-21(38)16-23-31(2,3)12-11-25(40)36(23)18-35(29,36)15-14-33(20,34)6/h11-12,19-24,26-30,37-39,41-43H,8-10,13-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1
IUPAC Name
Common Name(7beta,9beta,24S)-7,24-Dihydroxy-1-oxo-9,19-cyclolanost-2-en-25-ylbeta-D-glucopyranoside
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](OC([C@H](CC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@]24[C@H]3[C@@H](O)C[C@@H]3[C@]4(C2)C(=O)C=CC3(C)C)C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms103
Net Charge0
Forcefieldmultiple
Molecule ID335448
ChemSpider ID23343354
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
Non-Bonded Interactions Bonds Rule Based:

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Current Processing StateCompleted
Total Processing Time0:09:32 (hh:mm:ss)

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