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beta-Sitostenone

PubChem CID: 60123241

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Compound Synonyms beta-sitostenone, 4-Stigmasten-3-one, (2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one, b-Sitostenone, SCHEMBL13324317, laquo deltaRaquo 4-Sitosterol-3-one, LMST01040249, (10R,13R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C4CCCC4CCC23)C1
Np Classifier Class Stigmastane steroids
Deep Smiles CC[C@@H]CC)C))CC[C@H]CCCC[C@]5C)CCCC6CCC=CC=O)CC[C@]%106C))))))))))))))))))C
Heavy Atom Count 30.0
Classyfire Class Steroids and steroid derivatives
Description Constituent of the wood of Quassia amara (Surinam quassia). beta-Sitostenone is found in many foods, some of which are corn, date, soy bean, and cardamom.
Scaffold Graph Node Level OC1CCC2C(CCC3C4CCCC4CCC23)C1
Classyfire Subclass Stigmastanes and derivatives
Isotope Atom Count 0.0
Molecular Complexity 674.0
Database Name fooddb_chem_all;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.3
Gsk 4 400 Rule False
Molecular Formula C29H48O
Scaffold Graph Node Bond Level O=C1C=C2CCC3C4CCCC4CCC3C2CC1
Inchi Key RUVUHIUYGJBLGI-AXAJWWPKSA-N
Silicos It Class Poorly soluble
Rotatable Bond Count 6.0
Synonyms &laquo, DELTA&raquo, 4-Sitosterol-3-one, 4-Stigmasten-3-one, b-Sitostenone, beta-Sitostenone, Laquo deltaraquo 4-sitosterol-3-one, Sitost-4-en-3-one, Sitostenone, 4-stigmasten-3-one, beta-rosasterol, sitostenone beta-, sitostenone, b-, stigmast-4-en 3-one, stigmast-4-en-3-one, β-sitostenone
Esol Class Poorly soluble
Functional Groups CC(=O)C=C(C)C
Compound Name beta-Sitostenone
Exact Mass 412.371
Formal Charge 0.0
Monoisotopic Mass 412.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 412.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C29H48O/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/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24?,25?,26?,27?,28+,29-/m1/s1
Smiles CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C)C(C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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