C49H52O32 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UNW
FormulaC49H52O32
IUPAC InChI Key
UHFJYKSGRWBGOX-UMVWIWPNSA-N
IUPAC InChI
InChI=1S/C49H68O32/c1-18(34(50)51)3-20(36(54)55)5-22(38(58)59)7-24(40(62)63)9-26(42(66)67)11-28(44(70)71)13-30(46(74)75)15-32(48(78)79)17-33(49(80)81)16-31(47(76)77)14-29(45(72)73)12-27(43(68)69)10-25(41(64)65)8-23(39(60)61)6-21(37(56)57)4-19(2)35(52)53/h18-33H,3-17H2,1-2H3,(H,50,51)(H,52,53)(H,54,55)(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)/t18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+,29+,30-,31-,32+,33+/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
Number of atoms133
Net Charge-16
Forcefieldmultiple
Molecule ID16412
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 Time0:48:13 (hh:mm:ss)

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