C107H24O22 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZI7S
FormulaC107H24O22
IUPAC InChI Key
CBTVFOCLEQLINK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C107H24O22/c108-97(109)22-3-14-4-27-40(104(122)123)33-10-23(98(110)111)18-6-28-38(102(118)119)15-1-2-16-39(103(120)121)29-7-19-24(99(112)113)11-35-42(106(126)127)32-9-21-26(101(116)117)13-36-43(107(128)129)31-8-20-25(100(114)115)12-34-41(105(124)125)30-5-17(22)46-37(14)61-55(27)69-51(33)47(18)65-56(28)62-44(15)45(16)63-57(29)66-48(19)53(35)71-60(32)68-50(21)54(36)72-59(31)67-49(20)52(34)70-58(30)64(46)76-73(61)85-81(69)77(65)86-74(62)75(63)87-78(66)83(71)90-80(68)84(72)89-79(67)82(70)88(76)94-91(85)92(86)93(87)95(90)96(89)94/h1-13H,(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1c2cc3cc(C(=O)O)c4c5c3c3c2c2c6c1cc(C(=O)O)c1c6c6c7c2c2c3c3c5c5c(c4)c(C(=O)O)c4c8c5c5c3c3c2c2c7c7c9c6c(c1)c(C(=O)O)c1c9c6c9c7c7c2c2c3c3c5c5c8c(c(c4)C(=O)O)cc4c5c5c3c3c2c2c7c7c9c(c(c6cc1)C(=O)O)cc1c7c6c2c2c3c3c5c(c4C(=O)O)cc(c3cc2c(c6cc1C(=O)O)C(=O)O)C(=O)O
Number of atoms153
Net Charge0
Forcefieldmultiple
Molecule ID613191
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:21:04 (hh:mm:ss)

Similar compounds (1-2 of 2)

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