C77H26O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B4OI
FormulaC77H26O20
IUPAC InChI Key
COTJZAYBJKFYDW-GKOCQDTISA-N
IUPAC InChI
InChI=1S/C77H30O20/c78-57(79)23-5-19-4-22-7-26-14-25-16-31(58(80)81)30-8-20-9-34(60(84)85)41-29-3-1-2-18-6-24-13-27-15-28-17-32(59(82)83)36-12-21-10-35(61(86)87)42-33(11-23)38(19)48-44(22)64(90)56-55-54-53-52-49(40(21)46(42)66(48)67(52,56)92-66)65(36)70(28,93-65)68(53,91)71(27)77(97-71)63(24,89)47(37(18)29)51-43(41)39(20)50-45(30)62(25,88)76(69(26,64)96-76)75(55)72(50,95-75)73(51)74(54,77)94-73/h1-17,49,52-54,88-91H,(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)/t49?,52-,53+,54-,62-,63+,64+,65+,66+,67-,68-,69-,70+,71+,72-,73+,74-,75+,76-,77+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1=CC2=CC3=CC4=Cc5cccc6c5c5[C@]4([C@]47[C@@]3([C@]3([C@@]82[C@]2(C1=Cc1cc(C(=O)O)c9c%10c1[C@@H]2[C@H]1[C@@H]3[C@@H]2[C@]37O[C@]73c5c3c6c(cc5c3c3[C@]67[C@@]7(C2=C2[C@@]%111[C@]%10(O%11)c1c%10c9cc(cc%10cc9c1[C@]2(O)[C@@]12[C@@]7(O1)[C@]1(c3c(c5)C(=CC1=CC2=C9)C(=O)O)O)C(=O)O)O6)C(=O)O)O8)O)O4)O
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID611245
Visibility Public
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Processing Information

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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 Time0:19:04 (hh:mm:ss)

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