C180H110O24 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V6YV
FormulaC180H110O24
IUPAC InChI Key
AUHREJCEGCPEJL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C180H110O24/c181-9-17-189-25-33-197-55-67-47-85-83-45-65-41-71(59-201-37-29-193-21-13-185)97-94-44-64-2-4-77-103-96(62-204-40-32-196-24-16-188)76-7-8-78-104-95(61-203-39-31-195-23-15-187)75-6-5-74-90-52-80(67)111-115(85)146-150-119(83)131-101(65)127(97)157-155-126(94)130-100(64)109(77)143-163-133(103)141-108(76)110(78)144-164-134(104)140-107(75)106(74)142-152-122(90)136(111)167-168-138-113-81-53-91-88-50-70(58-200-36-28-192-20-12-184)82-54-92-87-49-69(57-199-35-27-191-19-11-183)79-51-89-73-3-1-63-43-93-98-72(60-202-38-30-194-22-14-186)42-66-46-84-86(48-68(81)56-198-34-26-190-18-10-182)116(113)145(173(152)168)149-120(84)132-102(66)128(98)158(180(164)162(132)177(140)169(142)149)156-125(93)129-99(63)105(73)139(176(163)160(129)178(141)171(144)156)151-121(89)135-112(79)117(87)148(175(155)165(135)159(130)170(143)151)154-124(92)137-114(82)118(88)147(153(123(91)138)174(146)167)172(150)166(137)161(131)179(154)157/h1-8,41-54,181-188H,9-40,55-62H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCc1cc2c3cc4cc(COCCOCCO)c5c6c4c4c3c3c7c2c2c1cc1c8cc(COCCOCCO)c9c%10c8c8c%11c1c2c1c7c2c7c3c3c4c4c6c6c%12c5cc5ccc%13c%14c5c%12c5c%12c6c6c4c4c3c3c7c7c%15c2c2c1c%11c1c%11c8c8c%10c%10c(c9)c9cc(COCCOCCO)c%16c%17c9c9c%10c%10c8c8c%11c(c%11c1c2c(c%15)c(c%11)COCCOCCO)cc1c8c2c%10c8c9c9c%17c(c%13c%16)c%10c%14c5c5c%11c%12c%12c6c(c4c(c3cc7)COCCOCCO)ccc%12c(c%11c3c4c5c%10c9c5c8c(c2c(c1)COCCOCCO)cc(c45)cc3)COCCOCCO
Number of atoms314
Net Charge0
Forcefieldmultiple
Molecule ID701569
Visibility Public
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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) 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 Time3:31:50 (hh:mm:ss)

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