(8S,21S)-16,27-Dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1~4,30~.1~10,14~.1~15,19~.0~3,8~.0~25,33~.0~28,32~]hexatriaconta-1,3,10(36),11,13,15(35),16,18,25,27,30(34),32-dodecaen-13-ol | C35H34N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MNL3
FormulaC35H34N2O5
IUPAC InChI Key
DOUULZLWVARYRD-SVBPBHIXSA-N
IUPAC InChI
InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1
IUPAC Name
Common Name(8S,21S)-16,27-Dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1~4,30~.1~10,14~.1~15,19~.0~3,8~.0~25,33~.0~28,32~]hexatriaconta-1,3,10(36),11,13,15(35),16,18,25,27,30(34),32-dodecaen-13-ol
Canonical SMILES (Daylight)
COc1c2Oc3c4Oc2c2[C@@H](N(CCc2c1)C)Cc1cc(c2cc(C[C@H]5c(c4)c(c3)CCN5)ccc2O)c(cc1)OC
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID309785
ChemSpider ID28500795
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:08 (hh:mm:ss)

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