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(-)-beta-Sitosterol

PubChem CID: 6432744

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Compound Synonyms .beta.-Sitosterol, .beta.-Sitosterin, Stigmast-5-en-3-ol, (3.beta.)-, (-)-.beta.-Sitosterol, 24.alpha.-Ethylcholesterol, Stigmast-5-en-3.beta.-ol, .DELTA.5-Stigmasten-3.beta.-ol, (24R)-Stigmast-5-en-3.beta.-ol, (3.beta.)-Stigmast-5-en-3-ol #, (24R)-Ethylcholest-5-en-3.beta.-ol, 5-Cholesten-24.beta.-ethyl-3.beta.-ol, KZJWDPNRJALLNS-GDQWMHGZSA-N
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 634.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3S)-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-ol
Prediction Hob 1.0
Xlogp 9.3
Molecular Formula C29H50O
Prediction Swissadme 0.0
Inchi Key KZJWDPNRJALLNS-GDQWMHGZSA-N
Fcsp3 0.9310344827586208
Logs -7.067
Rotatable Bond Count 6.0
Logd 6.307
Compound Name (-)-beta-Sitosterol
Prediction Hob Swissadme 0.0
Exact Mass 414.386
Formal Charge 0.0
Monoisotopic Mass 414.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 414.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.899451600000002
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?/m0/s1
Smiles CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)C(C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0