Celastrol | C29H38O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L13A
FormulaC29H38O4
IUPAC InChI Key
KQJSQWZMSAGSHN-JJWQIEBTSA-N
IUPAC InChI
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
IUPAC Name
(2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Common NameCelastrol
Canonical SMILES (Daylight)
OC1=C(C)C2=CC=C3[C@](C2=CC1=O)(CC[C@@]1([C@]3(C)CC[C@@]2([C@H]1C[C@@](CC2)(C(=O)O)C)C)C)C
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID1249964
ChemSpider ID109405
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
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 Time0:04:08 (hh:mm:ss)

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