C97H70O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)35DU
FormulaC97H70O20
IUPAC InChI Key
VCKZCVKZCDTTNT-XOSQYVKMSA-N
IUPAC InChI
InChI=1S/C97H128O20/c1-100-3-5-102-7-9-104-11-13-106-15-17-108-19-21-110-23-25-112-27-29-114-31-33-116-93(98)97(94(99)117-34-32-115-30-28-113-26-24-111-22-20-109-18-16-107-14-12-105-10-8-103-6-4-101-2)95-89-81-73-63-53-45-37-35-36-39-43-41(37)49-57-51(43)61-55-47(39)48-40(36)44-42-38(35)46(45)54-60-50(42)58-52(44)62-56(48)66-65(55)75-69(61)79-71(57)77(67(73)59(49)53)85(89)87(79)91-83(75)84-76(66)70(62)80-72(58)78-68(60)74(64(54)63)82(81)90(95)86(78)88(80)92(84)96(91,95)97/h35-92H,3-34H2,1-2H3/t35-,36+,37-,38+,39+,40-,41-,42+,43+,44-,45+,46-,47-,48+,49-,50+,51+,52-,53-,54+,55+,56-,57-,58+,59+,60-,61-,62+,63+,64-,65-,66+,67+,68-,69-,70+,71+,72-,73-,74+,75+,76-,77-,78+,79+,80-,81+,82-,83-,84+,85-,86+,87+,88-,89-,90+,91+,92-,95-,96+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C1(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)[C@]23[C@@]41[C@H]1[C@H]5[C@H]6[C@@H]3[C@H]3[C@H]7[C@@H]2[C@H]2[C@H]8[C@@H]4[C@H]4[C@@H]1[C@H]1[C@H]9[C@@H]5[C@H]5[C@@H]6[C@H]6[C@@H]3[C@H]3[C@H]%10[C@@H]7[C@H]7[C@@H]2[C@H]2[C@@H]8[C@H]8[C@@H]4[C@H]4[C@@H]1[C@H]1[C@@H]9[C@H]9[C@@H]5[C@H]5[C@@H]6[C@@H]3[C@H]3[C@H]6[C@@H]%10[C@@H]7[C@H]7[C@@H]2[C@H]2[C@@H]8[C@@H]4[C@H]4[C@@H]1[C@H]1[C@@H]9[C@@H]5[C@@H]3[C@H]3[C@@H]6[C@@H]7[C@@H]2[C@@H]4[C@@H]13
Number of atoms187
Net Charge0
Forcefieldmultiple
Molecule ID1823664
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 Time0:24:19 (hh:mm:ss)

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