beta-Sitosterol | C29H50O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LNML
FormulaC29H50O
IUPAC InChI Key
KZJWDPNRJALLNS-VJSFXXLFSA-N
IUPAC InChI
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Common Namebeta-Sitosterol
Canonical SMILES (Daylight)
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
Number of atoms80
Net Charge0
Forcefieldmultiple
Molecule ID569152
ChemSpider ID192962
ChEMBL ID 221542
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
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 Time0:03:31 (hh:mm:ss)

Other conformers for this molecule (1-6 of 6)

Compare All Topologies (7)RMSD Matrix (7)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
14843 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB N/A Compare with
22822 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB N/A Compare with
569142 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB N/A Compare with
22788 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB N/A Compare with
29438 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB N/A Compare with
569153 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB N/A Compare with
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Similar compounds (1-6 of 6)

Molid  Formula  Iupac  Atoms  Charge  Curation 
569153 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB
29438 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB
22788 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB
569142 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB
22822 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB
14843 C29H50O (3S,8S,9S,10R,13R,14 ... 80 0 ATB
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