C55H58O36 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HBM2
FormulaC55H58O36
IUPAC InChI Key
VLUBMUHSMVZZPP-PIWXYWRCSA-N
IUPAC InChI
InChI=1S/C55H76O36/c1-20(38(56)57)3-22(40(60)61)5-24(42(64)65)7-26(44(68)69)9-28(46(72)73)11-30(48(76)77)13-32(50(80)81)15-34(52(84)85)17-36(54(88)89)19-37(55(90)91)18-35(53(86)87)16-33(51(82)83)14-31(49(78)79)12-29(47(74)75)10-27(45(70)71)8-25(43(66)67)6-23(41(62)63)4-21(2)39(58)59/h20-37H,3-19H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C
Number of atoms149
Net Charge-18
Forcefieldmultiple
Molecule ID605536
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time14:39:11 (hh:mm:ss)

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