C60H82N10O30 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0ODY
FormulaC60H82N10O30
IUPAC InChI Key
KRUVNHZWPOXELE-HZBPPZGBSA-N
IUPAC InChI
InChI=1S/C60H92N10O30/c1-22(42(61)73)4-32(52(83)84)6-24(44(63)75)8-34(54(87)88)10-26(46(65)77)12-36(56(91)92)14-28(48(67)79)16-38(58(95)96)18-30(50(69)81)20-40(60(99)100)21-31(51(70)82)19-39(59(97)98)17-29(49(68)80)15-37(57(93)94)13-27(47(66)78)11-35(55(89)90)9-25(45(64)76)7-33(53(85)86)5-23(43(62)74)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)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@@H](C(=O)N)C
Number of atoms182
Net Charge-10
Forcefieldmultiple
Molecule ID23822
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:48:35 (hh:mm:ss)

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