C60H82N10O30 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)40F4
FormulaC60H82N10O30
IUPAC InChI Key
KQMDNHQJQHWWPP-KNFGGXPDSA-N
IUPAC InChI
InChI=1S/C60H92N10O30/c1-22(52(83)84)4-33(53(85)86)11-25(44(63)75)8-30(49(68)80)17-39(59(97)98)20-37(57(93)94)14-26(45(64)76)6-24(43(62)74)7-27(46(65)77)15-38(58(95)96)21-40(60(99)100)18-32(51(70)82)10-29(48(67)79)13-35(55(89)90)12-28(47(66)78)9-31(50(69)81)16-36(56(91)92)19-34(54(87)88)5-23(42(61)73)2-3-41(71)72/h22-40H,2-21H2,1H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H2,67,79)(H2,68,80)(H2,69,81)(H2,70,82)(H,71,72)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C
Number of atoms182
Net Charge-10
Forcefieldmultiple
Molecule ID253381
Visibility Public
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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 Time2:00:13 (hh:mm:ss)

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