tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate

C57H76N4O11S — CID 101262862

IUPACtert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H](CCCCCCCCCCCCCCCS(=O)(=O)c2nnnn2-c2ccccc2)C(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C57H76N4O11S/c1-44(62)66-43-50-51(67-40-45-30-20-16-21-31-45)52(68-41-46-32-22-17-23-33-46)53(69-42-47-34-24-18-25-35-47)55(71-50)70-49(54(63)72-57(2,3)4)38-28-14-12-10-8-6-5-7-9-11-13-15-29-39-73(64,65)56-58-59-60-61(56)48-36-26-19-27-37-48/h16-27,30-37,49-53,55H,5-15,28-29,38-43H2,1-4H3/t49-,50-,51-,52+,53-,55-/m1/s1
InChIKeyYOJJRVJKHBGVSH-NGZUGGMPSA-N
MW1025.32 g/mol
LogP10.67
Rot. Bonds32

About tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate

tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate (PubChem CID 101262862) has the molecular formula C57H76N4O11S and a molecular weight of 1025.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate
PubChem CID101262862
Molecular FormulaC57H76N4O11S
Molecular Weight1025.32 g/mol
Exact Mass1024.52
IUPAC Nametert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H](CCCCCCCCCCCCCCCS(=O)(=O)c2nnnn2-c2ccccc2)C(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C57H76N4O11S/c1-44(62)66-43-50-51(67-40-45-30-20-16-21-31-45)52(68-41-46-32-22-17-23-33-46)53(69-42-47-34-24-18-25-35-47)55(71-50)70-49(54(63)72-57(2,3)4)38-28-14-12-10-8-6-5-7-9-11-13-15-29-39-73(64,65)56-58-59-60-61(56)48-36-26-19-27-37-48/h16-27,30-37,49-53,55H,5-15,28-29,38-43H2,1-4H3/t49-,50-,51-,52+,53-,55-/m1/s1
InChIKeyYOJJRVJKHBGVSH-NGZUGGMPSA-N
XLogP10.67
TPSA176.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.32
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate 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

[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate
CID 170518379
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(1-phenyltetrazol-5-yl)sulfonylamino]oxan-2-yl]methyl acetate
CID 59475524
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 71739404
[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
CID 102123959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate?
The IUPAC name of tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate (CID 101262862) is tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate?
The canonical SMILES for tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate is CC(=O)OC[C@H]1O[C@@H](O[C@H](CCCCCCCCCCCCCCCS(=O)(=O)c2nnnn2-c2ccccc2)C(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate?
The InChIKey is YOJJRVJKHBGVSH-NGZUGGMPSA-N. The full InChI is InChI=1S/C57H76N4O11S/c1-44(62)66-43-50-51(67-40-45-30-20-16-21-31-45)52(68-41-46-32-22-17-23-33-46)53(69-42-47-34-24-18-25-35-47)55(71-50)70-49(54(63)72-57(2,3)4)38-28-14-12-10-8-6-5-7-9-11-13-15-29-39-73(64,65)56-58-59-60-61(56)48-36-26-19-27-37-48/h16-27,30-37,49-53,55H,5-15,28-29,38-43H2,1-4H3/t49-,50-,51-,52+,53-,55-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate?
tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate has a molecular weight of 1025.32 g/mol, XLogP of 10.67, 32 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate is sourced from PubChem (CID 101262862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).