C105H130N10O40 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CDP0
FormulaC105H130N10O40
IUPAC InChI Key
LYRALIWLKQAKKC-DCDLIHRHSA-N
IUPAC InChI
InChI=1S/C105H140N10O40/c116-96(117)76-36-66(46-106-76)136-1-11-146-86-26-57-22-59-29-91(151-16-6-141-71-41-81(101(126)127)111-51-71)61(31-90(59)150-15-5-140-70-40-80(100(124)125)110-50-70)24-63-33-95(155-20-10-145-75-45-85(105(134)135)115-55-75)65(35-94(63)154-19-9-144-74-44-84(104(132)133)114-54-74)25-64-34-92(152-17-7-142-72-42-82(102(128)129)112-52-72)62(32-93(64)153-18-8-143-73-43-83(103(130)131)113-53-73)23-60-30-88(148-13-3-138-68-38-78(98(120)121)108-48-68)58(28-89(60)149-14-4-139-69-39-79(99(122)123)109-49-69)21-56(86)27-87(57)147-12-2-137-67-37-77(97(118)119)107-47-67/h26-35,66-85,106-115H,1-25,36-55H2,(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1NC[C@@H](C1)OCCOc1cc2Cc3cc(OCCO[C@H]4CN[C@@H](C4)C(=O)O)c(cc3OCCO[C@H]3CN[C@@H](C3)C(=O)O)Cc3cc(OCCO[C@H]4CN[C@@H](C4)C(=O)O)c(cc3OCCO[C@H]3CN[C@@H](C3)C(=O)O)Cc3c(cc(Cc4c(cc(Cc1cc2OCCO[C@H]1CN[C@@H](C1)C(=O)O)c(OCCO[C@H]1CN[C@@H](C1)C(=O)O)c4)OCCO[C@H]1CN[C@@H](C1)C(=O)O)c(OCCO[C@H]1CN[C@@H](C1)C(=O)O)c3)OCCO[C@H]1CN[C@@H](C1)C(=O)O
Number of atoms285
Net Charge-10
Forcefieldmultiple
Molecule ID246962
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
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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 Time0:34:32 (hh:mm:ss)

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