(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranoside | C26H27NO9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)399K
FormulaC26H27NO9
IUPAC InChI Key
XDXDZDZNSLXDNA-IKBNTCJRSA-N
IUPAC InChI
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17+,21+,26-/m0/s1
IUPAC Name
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Common Name(1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranoside
Canonical SMILES (Daylight)
Oc1c2c(c(c3c1C[C@](O)(C[C@@H]3O[C@H]1O[C@H]([C@H]([C@H](C1)N)O)C)C(=O)C)O)C(=O)c1ccccc1C2=O
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID310440
ChemSpider ID2305989
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

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

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