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Sitosteryl glucoside

PubChem CID: 70699351

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Compound Synonyms Sitosteryl glucoside, Sitosterol glucoside, Sitosteryl beta-D-glucoside, (3beta)-stigmast-5-en-3-yl D-glucopyranoside, stigmast-5-en-3beta-yl beta-D-glucopyranoside, 3-O-(beta-D-glucopyranosyl)-stigmast-5-en-3beta-ol, (2R,5S)-2-[[(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-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,5S)-2-(((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-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:187561, LMST01040197
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 99.4
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1
Np Classifier Class Stigmastane steroids
Deep Smiles CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]OCCO))[C@H]CC6O))O))O))))))))))))))))))))))C
Heavy Atom Count 41.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1
Classyfire Subclass Stigmastanes and derivatives
Isotope Atom Count 0.0
Molecular Complexity 920.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (2R,5S)-2-[[(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-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.7
Gsk 4 400 Rule False
Molecular Formula C35H60O6
Scaffold Graph Node Bond Level C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1
Prediction Swissadme 0.0
Inchi Key NPJICTMALKLTFW-NEOYQNEMSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9428571428571428
Logs -4.828
Rotatable Bond Count 9.0
Logd 5.864
Synonyms sitosterol and its glucoside, sitosterol glucoside, sitosterol-glucoside, sitosteryl glucoside
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO, CO[C@H](C)OC
Compound Name Sitosteryl glucoside
Prediction Hob Swissadme 0.0
Exact Mass 576.439
Formal Charge 0.0
Monoisotopic Mass 576.439
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 576.8
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.698725800000003
Inchi InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C)C(C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids

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