C97H24O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1DOU
FormulaC97H24O2
IUPAC InChI Key
VPKQPLSRTPIXFM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C97H26O2/c98-23-39-22-42-59-58-40(39)21-38-19-32-8-7-30-17-36-15-27-4-3-25-12-34-11-24-1-2-26-13-35-14-28-5-6-29-16-37-18-31-9-10-33-20-41(97(42)99)60-70-52(33)51(31)68-56(37)66-48(29)47(28)65-54(35)63-44(26)43(24)61-53(34)62-45(25)46(27)64-55(36)67-49(30)50(32)69-57(38)71(58)83-84(72(59)60)90-82(70)81(68)88-78(66)77(65)86-74(63)73(61)85-75(62)76(64)87-79(67)80(69)89(83)95-93(87)91(85)92(86)94(88)96(90)95/h1-23,50,60,99H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=Cc1cc2c(O)c3cc4ccc5c6c4c4[C@H]3c3c2c2c1cc1cc7ccc8c9[C@H]7c7c1c2c1c3c2c4c3c6c4c(c5)cc5c6c4c4c3c3c2c2c1c7c1c9c7c(c8)cc8c9c7c7c1c2c1c3c2c4c3c6c(cc5)cc4c3c3c2c2c1c7c1c9c(cc8)cc5c1c2c1c3c(c4)ccc1c5
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID29936
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:12:04 (hh:mm:ss)

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