This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Glaucoside H

PubChem CID: 3086256

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Glaucoside H, 87741-80-8, (4S,5R,7R,8R,13S,16S,19R,22R)-7-hydroxy-8-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one, 6H-2,3,5-Trioxapentaleno(1',6':5,6,7)cyclonona(1,2-a)naphthalen-6-one, 10-((O-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-alpha-L-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-L-ribo-hexopyranosyl)oxy)-2a,12a-dimethyl-, (2aR-(2aR*,4aS*,6aS*,10R*,11R*,12aR*,12bS*,14bR*))-, (4S,5R,7R,8R,13S,16S,19R,22R)-7-hydroxy-8-((2R,4R,5S,6S)-5-((2S,4S,5S,6R)-4-hydroxy-5-((2S,4R,5S,6S)-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-5,19-dimethyl-15,18,20-trioxapentacyclo(14.5.1.04,13.05,10.019,22)docosa-1(21),10-dien-14-one, 6H-2,3,5-Trioxapentaleno(1',6':5,6,7)cyclonona(1,2-a)naphthalen-6-one, 10-((O-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-alpha-L-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-L-ribo-hexopyranosyl)oxy)-2a-2a,12a-dimethyl-, (2aR-(2aR*,4aS*,6aS*,10R*,11R*,12aR*,12bS*,14bR*))-
Topological Polar Surface Area 258.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1800.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (4S,5R,7R,8R,13S,16S,19R,22R)-7-hydroxy-8-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
Prediction Hob 0.0
Xlogp 0.2
Molecular Formula C47H72O20
Prediction Swissadme 0.0
Inchi Key PNOYMYGRNNZTRO-OVMCULIESA-N
Fcsp3 0.8936170212765957
Logs -4.416
Rotatable Bond Count 11.0
Logd 1.681
Compound Name Glaucoside H
Prediction Hob Swissadme 0.0
Exact Mass 956.462
Formal Charge 0.0
Monoisotopic Mass 956.462
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 957.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -5.167552600000003
Inchi InChI=1S/C47H72O20/c1-20-41(65-36-15-31(56-7)43(22(3)61-36)67-45-40(53)39(52)38(51)32(17-48)64-45)27(49)13-34(59-20)66-42-21(2)60-35(14-30(42)55-6)62-29-12-24-9-10-25-26(46(24,4)16-28(29)50)11-8-23-18-57-47(5)37(23)33(19-58-47)63-44(25)54/h9,18,20-22,25-43,45,48-53H,8,10-17,19H2,1-7H3/t20-,21+,22+,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38-,39+,40-,41-,42+,43+,45+,46+,47+/m1/s1
Smiles C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3CC4=CC[C@H]5[C@@H]([C@]4(C[C@H]3O)C)CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC5=O)C)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
Nring 9.0
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home