C72O16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8BK4
FormulaC72O16
IUPAC InChI Key
NIYVHFBCGZWVGL-ZGYJOMNJSA-N
IUPAC InChI
InChI=1S/C72H8O16/c73-53(74)69(54(75)76)61-37-15-7-1-2-8-3(7)6-13-21(15)39(61)27-31-47-33-29-41-23-11-4(9(1)17(37)19(11)43(29)64(47,61)69)5-10(2)18-20-12(5)24(23)42-30-34-48-32-28-40-22(16(8)38(18)62(40)65(48,44(20)30)70(62,55(77)78)56(79)80)14(6)26-25(13)45(27)66-49(31)35-36(50(32)67(66,46(26)28)72(66,59(85)86)60(87)88)52(34)68(51(33)35)63(41,42)71(68,57(81)82)58(83)84/h(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t61-,62+,63+,64+,65-,66+,67-,68-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)[C@]1(C(=O)O)[C@@]23[C@@]41[C-]1=[C-]5c6c2c2c7c3c3c8c4c4[C-]1=[C-]1[C-]9=[C-]5[C@@]5%10c6c6c2c2c%11c7c7c3[C@@]3%12c8c8c4[C@]4%13[C@@]1(c1c9c9[C@]5(C%10(C(=O)O)C(=O)O)c5c6c2c2c6c%11c7c7[C@]3(C%12(C(=O)O)C(=O)O)c3c8c%13c8c1c1c9c5c2c2c6c7c3c8c12)C4(C(=O)O)C(=O)O
Number of atoms88
Net Charge-8
Forcefieldmultiple
Molecule ID335512
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:48 (hh:mm:ss)

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