C98H116N8O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LPCR
FormulaC98H116N8O6
IUPAC InChI Key
NRFUVJDVBVUHRV-FAWJXWHWSA-N
IUPAC InChI
InChI=1S/C98H120N8O6/c1-89(2,3)69-43-61-39-65-47-71(91(7,8)9)49-67(85(65)109-57-73-55-105(101-99-73)53-59-31-29-33-75-79(93(13,14)15)51-97(111-87(59)75)95(19,20)77-35-25-27-37-81(77)103(97)23)41-63-45-70(90(4,5)6)46-64(84(63)108)42-68-50-72(92(10,11)12)48-66(40-62(44-69)83(61)107)86(68)110-58-74-56-106(102-100-74)54-60-32-30-34-76-80(94(16,17)18)52-98(112-88(60)76)96(21,22)78-36-26-28-38-82(78)104(98)24/h25-38,43-52,101-102,107-108H,39-42,53-58H2,1-24H3/t97-,98-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1(c2c(N([C@@]31Oc1c(cccc1CN1CC(=NN1)COc1c4Cc5cc(cc(Cc6c(c(Cc7cc(cc(Cc1cc(c4)C(C)(C)C)c7O)C(C)(C)C)cc(c6)C(C)(C)C)OCC1=NNN(C1)Cc1cccc4c1O[C@@]1(C=C4C(C)(C)C)N(c4ccccc4C1(C)C)C)c5O)C(C)(C)C)C(=C3)C(C)(C)C)C)cccc2)C
Number of atoms228
Net Charge0
Forcefieldmultiple
Molecule ID313816
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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Current Processing StateCompleted
Total Processing Time1:14:26 (hh:mm:ss)

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