1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate

C35H55NO12S5 — CID 123811145

IUPAC1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate
SMILESCCSC(=S)SC(C)(C)C(C)(CC(C)(C)C(C)C(=O)OCCSSc1ccccn1)C(=O)OC1C(O)CC(CO)OC1OC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C35H55NO12S5/c1-8-50-32(49)52-34(5,6)35(7,19-33(3,4)20(2)29(42)44-13-14-51-53-25-11-9-10-12-36-25)31(43)48-28-23(40)15-21(17-37)45-30(28)47-26-16-22(39)27(41)24(18-38)46-26/h9-12,20-24,26-28,30,37-41H,8,13-19H2,1-7H3
InChIKeyBQOJVDGRVLYTAJ-UHFFFAOYSA-N
MW842.15 g/mol
LogP4.20
Rot. Bonds18

About 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate

1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate (PubChem CID 123811145) has the molecular formula C35H55NO12S5 and a molecular weight of 842.15 g/mol. Its IUPAC name is 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate.

Molecular Properties

Compound Name1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate
PubChem CID123811145
Molecular FormulaC35H55NO12S5
Molecular Weight842.15 g/mol
Exact Mass841.23
IUPAC Name1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate
SMILESCCSC(=S)SC(C)(C)C(C)(CC(C)(C)C(C)C(=O)OCCSSc1ccccn1)C(=O)OC1C(O)CC(CO)OC1OC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C35H55NO12S5/c1-8-50-32(49)52-34(5,6)35(7,19-33(3,4)20(2)29(42)44-13-14-51-53-25-11-9-10-12-36-25)31(43)48-28-23(40)15-21(17-37)45-30(28)47-26-16-22(39)27(41)24(18-38)46-26/h9-12,20-24,26-28,30,37-41H,8,13-19H2,1-7H3
InChIKeyBQOJVDGRVLYTAJ-UHFFFAOYSA-N
XLogP4.20
TPSA194.33 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.15
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 132522487
5-O-(2-hydroxyethyl) 3-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1,5-dimethylheptane-1,3,5-tricarboxylate
CID 121403698
3-[2-(pyridin-2-yldisulfanyl)ethoxy]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 140934941
1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 162692175
5-O-[2-(diethylcarbamoyldisulfanyl)ethyl] 3-O-(2-hydroxyethyl) 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 7-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 1-methylnonane-1,3,5,7-tetracarboxylate
CID 121403695
4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate
CID 121403694
5-O-[2-(oxan-2-yloxy)ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-bromo-2,2-dimethylpentanedioate
CID 88950772
16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-2-methyl-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethoxy]propyl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid;16-[2-[6-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-3-oxohexoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-2-methyl-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethoxy]propyl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid
CID 158123000
16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid
CID 158017568
[(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 4-(pyridin-2-yldisulfanyl)butanoate
CID 138712164
1-O-dodecyl 5-O-[11-(pyridin-2-yldisulfanyl)undecyl] 2-[[4-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoyl]amino]pentanedioate
CID 11193874
22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane
CID 159137255

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate?
The IUPAC name of 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate (CID 123811145) is 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate.
What is the SMILES notation for 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate?
The canonical SMILES for 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate is CCSC(=S)SC(C)(C)C(C)(CC(C)(C)C(C)C(=O)OCCSSc1ccccn1)C(=O)OC1C(O)CC(CO)OC1OC1CC(O)C(O)C(CO)O1.
What is the InChIKey of 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate?
The InChIKey is BQOJVDGRVLYTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO12S5/c1-8-50-32(49)52-34(5,6)35(7,19-33(3,4)20(2)29(42)44-13-14-51-53-25-11-9-10-12-36-25)31(43)48-28-23(40)15-21(17-37)45-30(28)47-26-16-22(39)27(41)24(18-38)46-26/h9-12,20-24,26-28,30,37-41H,8,13-19H2,1-7H3.
What are the key properties of 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate?
1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate has a molecular weight of 842.15 g/mol, XLogP of 4.20, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl] 6-O-[2-(pyridin-2-yldisulfanyl)ethyl] 2-(2-ethylsulfanylcarbothioylsulfanylpropan-2-yl)-2,4,4,5-tetramethylhexanedioate is sourced from PubChem (CID 123811145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).