(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl3-ammonio-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside | C27H30NO10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OYSM
FormulaC27H30NO10
IUPAC InChI Key
WMXGYNDSSXLKDX-VGBVRHCVSA-N
IUPAC InChI
InChI=1S/C27H30NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9H2,1-3,28H3/t10-,14-,16-,17-,22+,27-/m0/s1
IUPAC Name
[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
Common Name(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl3-ammonio-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
Canonical SMILES (Daylight)
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H]([NH3+])[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C
Number of atoms68
Net Charge1
Forcefieldmultiple
Molecule ID358464
ChemSpider ID5422473
Clinial Phase (ChEMBL) 4
PDB hetId DM1
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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