C49H54N8O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BPN0
FormulaC49H54N8O8
IUPAC InChI Key
QRBQABHFLBMROM-SKRMTCIWSA-N
IUPAC InChI
InChI=1S/C49H56N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13,15-16,19-22,26-28,37-39,41-42,51-52H,12,14,17-18,23-25H2,1-6H3,(H,54,60)(H,55,61)/t27-,28-,37?,38-,39-,41-,42+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[C@H]1C[C@H](N(C1)C(=O)[C@@H](c1ccccc1)NC(=O)OC)C1=[N]=C[C@@H](N1)c1ccc2c(c1)COc1c2cc2CC=C3C(=[N]=C(N3)[C@@H]3CC[C@@H](N3C(=O)[C@H](C(C)C)NC(=O)OC)C)c2c1
Number of atoms119
Net Charge0
Forcefieldmultiple
Molecule ID1670298
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 Time0:09:11 (hh:mm:ss)

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