N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide

C47H69NO12S2Si2 — CID 134837378

IUPACN-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide
SMILESCCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@@H]3OC(=O)OC3C2O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C47H69NO12S2Si2/c1-8-61-46-39(48-62(50,51)36-28-22-17-23-29-36)42(59-63(9-2,10-3)11-4)40(38(55-46)33-53-31-35-26-20-16-21-27-35)56-45-44(60-64(12-5,13-6)14-7)43-41(57-47(49)58-43)37(54-45)32-52-30-34-24-18-15-19-25-34/h15-29,37-46,48H,8-14,30-33H2,1-7H3/t37?,38?,39?,40-,41+,42?,43?,44?,45+,46+/m1/s1
InChIKeyYPPZLCXFTGDHBK-VEYFYTERSA-N
MW960.37 g/mol
LogP9.04
Rot. Bonds25

About N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide

N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide (PubChem CID 134837378) has the molecular formula C47H69NO12S2Si2 and a molecular weight of 960.37 g/mol. Its IUPAC name is N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide
PubChem CID134837378
Molecular FormulaC47H69NO12S2Si2
Molecular Weight960.37 g/mol
Exact Mass959.38
IUPAC NameN-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide
SMILESCCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@@H]3OC(=O)OC3C2O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C47H69NO12S2Si2/c1-8-61-46-39(48-62(50,51)36-28-22-17-23-29-36)42(59-63(9-2,10-3)11-4)40(38(55-46)33-53-31-35-26-20-16-21-27-35)56-45-44(60-64(12-5,13-6)14-7)43-41(57-47(49)58-43)37(54-45)32-52-30-34-24-18-15-19-25-34/h15-29,37-46,48H,8-14,30-33H2,1-7H3/t37?,38?,39?,40-,41+,42?,43?,44?,45+,46+/m1/s1
InChIKeyYPPZLCXFTGDHBK-VEYFYTERSA-N
XLogP9.04
TPSA146.31 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.37
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide?
The IUPAC name of N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide (CID 134837378) is N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide is CCS[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@@H]3OC(=O)OC3C2O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide?
The InChIKey is YPPZLCXFTGDHBK-VEYFYTERSA-N. The full InChI is InChI=1S/C47H69NO12S2Si2/c1-8-61-46-39(48-62(50,51)36-28-22-17-23-29-36)42(59-63(9-2,10-3)11-4)40(38(55-46)33-53-31-35-26-20-16-21-27-35)56-45-44(60-64(12-5,13-6)14-7)43-41(57-47(49)58-43)37(54-45)32-52-30-34-24-18-15-19-25-34/h15-29,37-46,48H,8-14,30-33H2,1-7H3/t37?,38?,39?,40-,41+,42?,43?,44?,45+,46+/m1/s1.
What are the key properties of N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide?
N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide has a molecular weight of 960.37 g/mol, XLogP of 9.04, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-5-[[(3aS,6S)-2-oxo-4-(phenylmethoxymethyl)-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-ethylsulfanyl-6-(phenylmethoxymethyl)-4-triethylsilyloxyoxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 134837378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).