C102H80N2O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P5DL
FormulaC102H80N2O10
IUPAC InChI Key
DUFYYACXNJPNAL-IEHJEVTOSA-N
IUPAC InChI
InChI=1S/C102H82N2O10/c1-42-16-17-58-64-40-73-70(34-56(64)41-103-80(58)18-42)71-39-63-54(37-83(106)85-60(63)13-7-15-82(85)105)31-69(71)68-30-53-32-78-84-59(62(53)38-72(68)73)12-6-14-61(84)91-87(101(114)98(78)111)86-76-29-47-22-50-23-55-33-77-81(36-52-21-46-20-51-19-45-10-5-11-57(45)94(107)66(51)27-48(46)28-67(52)95(77)108)104-93(55)65(50)26-49(47)35-79(76)102(91,2)92-88(86)99(112)89-90(100(92)113)97(110)75-25-44-9-4-3-8-43(44)24-74(75)96(89)109/h16-20,22,26-27,29,32-33,35-37,41,43-44,58,77,86-87,101,106-108,112-114H,3-15,21,23-25,28,30-31,34,38-40H2,1-2H3/t43-,44+,58?,77?,86-,87-,101+,102+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=CC2=[N]=CC3=C([C@H]2C=C1)Cc1c2Cc4c(Cc2c2c(c1C3)Cc1c(C2)cc(c2c1CCCC2=O)O)cc1c2c4CCCC2=C2[C@H]([C@@H](C1=O)O)[C@H]1c3c([C@]2(C)c2c1c(O)c1c(c2O)C(=O)C2=C(C1=O)C[C@@H]1[C@H](C2)CCCC1)cc1c(c3)cc2c(c1)C1=[N]=C3C=C4Cc5cc6cc7CCCc7c(c6cc5CC4=C([C@@H]3C=C1C2)O)O
Number of atoms194
Net Charge0
Forcefieldmultiple
Molecule ID1824520
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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Total Processing Time0:18:04 (hh:mm:ss)

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