[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate

C36H41NO8S — CID 101391042

IUPAC[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
SMILESCC(=O)OC[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C36H41NO8S/c1-27-18-20-32(21-19-27)46(40,41)37-33(25-43-28(2)38)35(44-23-30-14-8-4-9-15-30)36(45-24-31-16-10-5-11-17-31)34(39)26-42-22-29-12-6-3-7-13-29/h3-21,33-37,39H,22-26H2,1-2H3/t33-,34+,35+,36+/m0/s1
InChIKeyAYCJUVHRVBILGU-NJMTUYGZSA-N
MW647.79 g/mol
LogP4.95
Rot. Bonds18

About [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate

[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate (PubChem CID 101391042) has the molecular formula C36H41NO8S and a molecular weight of 647.79 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
PubChem CID101391042
Molecular FormulaC36H41NO8S
Molecular Weight647.79 g/mol
Exact Mass647.26
IUPAC Name[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
SMILESCC(=O)OC[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C36H41NO8S/c1-27-18-20-32(21-19-27)46(40,41)37-33(25-43-28(2)38)35(44-23-30-14-8-4-9-15-30)36(45-24-31-16-10-5-11-17-31)34(39)26-42-22-29-12-6-3-7-13-29/h3-21,33-37,39H,22-26H2,1-2H3/t33-,34+,35+,36+/m0/s1
InChIKeyAYCJUVHRVBILGU-NJMTUYGZSA-N
XLogP4.95
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.79
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391047
[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 71518762
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
CID 11361692
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
CID 101360454
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate (CID 101391042) is [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate is CC(=O)OC[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate?
The InChIKey is AYCJUVHRVBILGU-NJMTUYGZSA-N. The full InChI is InChI=1S/C36H41NO8S/c1-27-18-20-32(21-19-27)46(40,41)37-33(25-43-28(2)38)35(44-23-30-14-8-4-9-15-30)36(45-24-31-16-10-5-11-17-31)34(39)26-42-22-29-12-6-3-7-13-29/h3-21,33-37,39H,22-26H2,1-2H3/t33-,34+,35+,36+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate?
[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate has a molecular weight of 647.79 g/mol, XLogP of 4.95, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate is sourced from PubChem (CID 101391042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).