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Sitoindoside I

PubChem CID: 9832350

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Compound Synonyms Sitoindoside I, 18749-71-8, ASGlu, CHEBI:67595, (3beta)-Stigmast-5-en-3-yl 6-O-palmitoyl-beta-D-glucopyranoside, [(2R,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate, 6'-(beta-sitosteryl-3-O-beta-D-glucopyranosidyl)hexadecanoate, (3beta)-stigmast-5-en-3-yl 6-O-hexadecanoyl-beta-D-glucopyranoside, Esterified Steryl Glucosides, ((2R,3S,4S,5R,6R)-6-(((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)-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate, Longiside B, Sitoindoside, Daucosterol 6'-O-palmitate, CHEMBL4452244, DTXSID301317443, GLXC-16915, HY-N1239, AKOS032962079, 6-O-Palmitoyl-sitosteryl-ss-D-glucose, DA-57906, CS-0016640, Q27136065, beta-sitosteryl-3-O-beta-D-glucopyranosyl-6'-O-palmitate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1
Np Classifier Class Stigmastane steroids
Deep Smiles CCCCCCCCCCCCCCCC=O)OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))CC)))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 58.0
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 1250.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name [(2R,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 15.1
Gsk 4 400 Rule False
Molecular Formula C51H90O7
Scaffold Graph Node Bond Level C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1
Prediction Swissadme 0.0
Inchi Key JCLYMCVRBRHEHI-TWDDPRSNSA-N
Silicos It Class Insoluble
Fcsp3 0.9411764705882352
Logs -6.688
Rotatable Bond Count 25.0
Logd 7.545
Synonyms sitoindoside i, sitoindosides i, sterylac-ylglucosides-sitoindoside i, stioindoside i
Esol Class Insoluble
Functional Groups CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC
Compound Name Sitoindoside I
Prediction Hob Swissadme 0.0
Exact Mass 814.669
Formal Charge 0.0
Monoisotopic Mass 814.669
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 815.3
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 -12.751398799999999
Inchi InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
Smiles CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids