C150H202O100 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NFS9
FormulaC150H202O100
IUPAC InChI Key
IVPRONCAKHDARH-UDPLBKNHSA-N
IUPAC InChI
InChI=1S/C150H202O100/c1-52(102(153)154)4-54(104(157)158)6-56(106(161)162)8-58(108(165)166)10-60(110(169)170)12-62(112(173)174)14-64(114(177)178)16-66(116(181)182)18-68(118(185)186)20-70(120(189)190)22-72(122(193)194)24-74(124(197)198)26-76(126(201)202)28-78(128(205)206)30-80(130(209)210)32-82(132(213)214)34-84(134(217)218)36-86(136(221)222)38-88(138(225)226)40-90(140(229)230)42-92(142(233)234)44-94(144(237)238)46-96(146(241)242)48-98(148(245)246)50-100(150(249)250)51-99(149(247)248)49-97(147(243)244)47-95(145(239)240)45-93(143(235)236)43-91(141(231)232)41-89(139(227)228)39-87(137(223)224)37-85(135(219)220)35-83(133(215)216)33-81(131(211)212)31-79(129(207)208)29-77(127(203)204)27-75(125(199)200)25-73(123(195)196)23-71(121(191)192)21-69(119(187)188)19-67(117(183)184)17-65(115(179)180)15-63(113(175)176)13-61(111(171)172)11-59(109(167)168)9-57(107(163)164)7-55(105(159)160)5-53(103(155)156)2-3-101(151)152/h52-100H,2-51H2,1H3,(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C
Number of atoms452
Net Charge0
Forcefieldmultiple
Molecule ID274584
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1 day, 2:48:30 (hh:mm:ss)

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