C54H89N8O26P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T7UG
FormulaC54H89N8O26P2
IUPAC InChI Key
UNELJCQNRYHPAD-LMKWVHIBSA-N
IUPAC InChI
InChI=1S/C54H93N8O26P2/c1-27(2)15-13-16-28(3)17-14-18-29(4)22-24-82-89(78,79)88-90(80,81)87-54-42(60-35(10)66)46(45(39(26-64)85-54)86-53-41(59-34(9)65)44(69)43(68)38(25-63)84-53)83-33(8)49(72)56-31(6)48(71)62-37(52(76)77)20-21-40(67)61-36(19-11-12-23-55)50(73)57-30(5)47(70)58-32(7)51(74)75/h15,17,22,30-33,36-39,41-46,53-54,63-64,68-69H,11-14,16,18-21,23-26H2,1-10,55H3,(H,56,72)(H,57,73)(H,58,70)(H,59,65)(H,60,66)(H,61,67)(H,62,71)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/b28-17+,29-22+/t30-,31-,32+,33+,36-,37+,38+,39+,41+,42+,43+,44+,45+,46+,53-,54+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3])NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H](CO)[C@H]1O[C@H]1[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O1)CO)O[P@@](=O)(O)O[P@@](=O)(O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Number of atoms179
Net Charge-3
Forcefieldmultiple
Molecule ID701695
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 Time0:23:06 (hh:mm:ss)

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