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Stigmast-5-en-3-yl acetate

PubChem CID: 521199

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Compound Synonyms Stigmast-5-en-3-yl acetate, Acetyl-beta-sitosterol, Sitosterol,.beta., acetate, Stigmast-5-en-3-yl acetate #, Stigmast-5-en-3-beta-yl acetate, Stigmast-5-en-3-ol, acetate (8CI), b-Sitosterol acetate, Acetyl-beta -sitosterol, beta -sitosterol acetate, beta -sitosteryl acetate, beta -stitosteryl acetate, beta -sitosterol, acetate, Sitosterol,beta , acetate, beta -Sitosterol 3-acetate, 3beta -Acetoxystigmast-5-ene, CHEMBL4752800, PBWOIPCULUXTNY-UHFFFAOYSA-N, Stigmast-5-en-3beta -yl acetate, Stigmast-5-en-3beta -ol, acetate, AKOS002141140, AKOS021599437, [17-(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-yl] acetate, Stigmast-5-en-3-ol, acetate, (3beta )-, Stigmast-5-en-3-ol, acetate, (3beta)- (9CI), b-Sitosterol acetate (contains Campesterol acetate), 1-(5-ETHYL-6-METHYLHEPTAN-2-YL)-9A,11A-DIMETHYL-1H,2H,3H,3AH,3BH,4H,6H,7H,8H,9H,9AH,9BH,10H,11H,11AH-CYCLOPENTA[A]PHENANTHREN-7-YL ACETATE
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Np Classifier Class Cholestane steroids, Stigmastane steroids
Deep Smiles CCCCC)C))CCCCCCCC5C)CCCC6CC=CC6C)CCCC6)OC=O)C)))))))))))))))))))C
Heavy Atom Count 33.0
Classyfire Class Prenol lipids
Description Constituent of pods of kiker (Acacia leucophloea). beta-Sitosterol acetate is found in pulses.
Scaffold Graph Node Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 737.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name [17-(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-yl] acetate
Prediction Hob 0.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.9
Superclass Lipids and lipid-like molecules
Subclass Triterpenoids
Gsk 4 400 Rule False
Molecular Formula C31H52O2
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC3CCCC3C2C1
Prediction Swissadme 0.0
Inchi Key PBWOIPCULUXTNY-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9032258064516128
Logs -7.183
Rotatable Bond Count 8.0
State Solid
Logd 6.401
Synonyms &beta, -Sitosterol 3-acetate, &beta, -sitosterol acetate, &beta, -sitosterol, acetate, &beta, -sitosteryl acetate, &beta, -stitosteryl acetate, 3&beta, -Acetoxystigmast-5-ene, 3beta -Acetoxystigmast-5-ene, 3beta-Acetoxystigmast-5-ene, Acetyl-&beta, -sitosterol, Acetyl-beta -sitosterol, Acetyl-beta-sitosterol, b-Sitosterol acetate, beta -Sitosterol 3-acetate, beta -Sitosterol acetate, beta -Sitosterol, acetate, beta -Sitosteryl acetate, beta -Stitosteryl acetate, beta-Sitosterol 3-acetate, Beta-sitosterol acetate, Beta-sitosteryl acetate, Sitosterol acetate, Sitosterol,&beta, , acetate, Sitosterol,beta , acetate, Sitosterol,beta, acetate, Sitosteryl acetate, Stigmast-5-en-3-beta-yl acetate, Stigmast-5-en-3-ol, acetate, Stigmast-5-en-3-ol, acetate (8CI), Stigmast-5-en-3-ol, acetate, (3&beta, )-, Stigmast-5-en-3-ol, acetate, (3beta)- (9CI), Stigmast-5-en-3-yl acetate, Stigmast-5-en-3&beta, -ol, acetate, Stigmast-5-en-3&beta, -yl acetate, Stigmast-5-en-3beta -ol, acetate, Stigmast-5-en-3beta -yl acetate, Stigmast-5-en-3beta-ol, acetate, Stigmast-5-en-3beta-yl acetate, b-Sitosterol acetic acid, beta-Sitosterol acetic acid, Β-sitosterol acetate, Β-sitosterol acetic acid, beta-Sitosteryl acetate, Stigmast-5-en-3-ol, acetate (8ci), Stigmast-5-en-3-ol, acetate, (3beta)- (9ci), 14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetic acid, beta sitosterol acetate, beta-sitosterol acetate, sitosterol acetate, beta-, sitosterol acetate,beta-, β-sitosterol acetate
Esol Class Poorly soluble
Functional Groups CC=C(C)C, COC(C)=O
Compound Name Stigmast-5-en-3-yl acetate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 456.397
Formal Charge 0.0
Monoisotopic Mass 456.397
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 456.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -8.387181000000002
Inchi InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3
Smiles CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Triterpenoids
Np Classifier Superclass Steroids

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