N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide

C51H73NO15SSi — CID 10373775

IUPACN-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCOCO[C@H]1[C@H]([C@H](OCOC)[C@H](OCOC)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCOC)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H]1OCOC
InChIInChI=1S/C51H73NO15SSi/c1-37-27-29-41(30-28-37)68(53,54)52-43-45(62-34-57-7)47(64-36-59-9)48(66-49(43)67-69(10,11)50(2,3)4)46(63-35-58-8)44(61-33-56-6)42(60-32-55-5)31-65-51(38-21-15-12-16-22-38,39-23-17-13-18-24-39)40-25-19-14-20-26-40/h12-30,42-49,52H,31-36H2,1-11H3/t42-,43+,44+,45-,46+,47+,48-,49-/m0/s1
InChIKeyHORDKLKABLZKRW-JLFOALQJSA-N
MW1000.29 g/mol
LogP7.34
Rot. Bonds29

About N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide

N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 10373775) has the molecular formula C51H73NO15SSi and a molecular weight of 1000.29 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID10373775
Molecular FormulaC51H73NO15SSi
Molecular Weight1000.29 g/mol
Exact Mass999.45
IUPAC NameN-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCOCO[C@H]1[C@H]([C@H](OCOC)[C@H](OCOC)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCOC)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H]1OCOC
InChIInChI=1S/C51H73NO15SSi/c1-37-27-29-41(30-28-37)68(53,54)52-43-45(62-34-57-7)47(64-36-59-9)48(66-49(43)67-69(10,11)50(2,3)4)46(63-35-58-8)44(61-33-56-6)42(60-32-55-5)31-65-51(38-21-15-12-16-22-38,39-23-17-13-18-24-39)40-25-19-14-20-26-40/h12-30,42-49,52H,31-36H2,1-11H3/t42-,43+,44+,45-,46+,47+,48-,49-/m0/s1
InChIKeyHORDKLKABLZKRW-JLFOALQJSA-N
XLogP7.34
TPSA166.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.29
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide (CID 10373775) is N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide is COCO[C@H]1[C@H]([C@H](OCOC)[C@H](OCOC)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCOC)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H]1OCOC.
What is the InChIKey of N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is HORDKLKABLZKRW-JLFOALQJSA-N. The full InChI is InChI=1S/C51H73NO15SSi/c1-37-27-29-41(30-28-37)68(53,54)52-43-45(62-34-57-7)47(64-36-59-9)48(66-49(43)67-69(10,11)50(2,3)4)46(63-35-58-8)44(61-33-56-6)42(60-32-55-5)31-65-51(38-21-15-12-16-22-38,39-23-17-13-18-24-39)40-25-19-14-20-26-40/h12-30,42-49,52H,31-36H2,1-11H3/t42-,43+,44+,45-,46+,47+,48-,49-/m0/s1.
What are the key properties of N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide?
N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 1000.29 g/mol, XLogP of 7.34, 29 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-6-[(1R,2R,3S)-1,2,3-tris(methoxymethoxy)-4-trityloxybutyl]oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10373775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).