C55H60O40P10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G89G
FormulaC55H60O40P10
IUPAC InChI Key
FPLMIEZUKKBEQP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C55H80O40P10/c56-96(57,58)11-1-86-46-26-37-22-39-29-51(91-6-16-101(71,72)73)41(31-50(39)90-5-15-100(68,69)70)24-43-33-55(95-10-20-105(83,84)85)45(35-54(43)94-9-19-104(80,81)82)25-44-34-52(92-7-17-102(74,75)76)42(32-53(44)93-8-18-103(77,78)79)23-40-30-48(88-3-13-98(62,63)64)38(28-49(40)89-4-14-99(65,66)67)21-36(46)27-47(37)87-2-12-97(59,60)61/h26-35H,1-25H2,(H2,56,57,58)(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)(H2,68,69,70)(H2,71,72,73)(H2,74,75,76)(H2,77,78,79)(H2,80,81,82)(H2,83,84,85)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OP(=O)(CCOc1cc2Cc3cc(OCCP(=O)(O)O)c(cc3OCCP(=O)(O)O)Cc3cc(OCCP(=O)(O)O)c(cc3OCCP(=O)(O)O)Cc3c(cc(Cc4c(cc(Cc1cc2OCCP(=O)(O)O)c(OCCP(=O)(O)O)c4)OCCP(=O)(O)O)c(OCCP(=O)(O)O)c3)OCCP(=O)(O)O)O
Number of atoms165
Net Charge-20
Forcefieldmultiple
Molecule ID726412
Visibility Public
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Format

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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
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Current Processing StateCompleted
Total Processing Time0:48:03 (hh:mm:ss)

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