[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate

C34H50N4O11S — CID 72792834

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIInChI=1S/C34H50N4O11S/c1-5-9-13-27(39)45-22-26-31(47-28(40)14-10-6-2)32(48-29(41)15-11-7-3)33(49-30(42)16-12-8-4)34(46-26)38-21-25(36-37-38)23-17-19-24(20-18-23)50(35,43)44/h17-21,26,31-34H,5-16,22H2,1-4H3,(H2,35,43,44)/t26-,31-,32+,33-,34-/m1/s1
InChIKeyWJEBDIQNCFVULI-VQHOHFBQSA-N
MW722.86 g/mol
LogP4.53
Rot. Bonds20

About [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate

[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate (PubChem CID 72792834) has the molecular formula C34H50N4O11S and a molecular weight of 722.86 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate
PubChem CID72792834
Molecular FormulaC34H50N4O11S
Molecular Weight722.86 g/mol
Exact Mass722.32
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIInChI=1S/C34H50N4O11S/c1-5-9-13-27(39)45-22-26-31(47-28(40)14-10-6-2)32(48-29(41)15-11-7-3)33(49-30(42)16-12-8-4)34(46-26)38-21-25(36-37-38)23-17-19-24(20-18-23)50(35,43)44/h17-21,26,31-34H,5-16,22H2,1-4H3,(H2,35,43,44)/t26-,31-,32+,33-,34-/m1/s1
InChIKeyWJEBDIQNCFVULI-VQHOHFBQSA-N
XLogP4.53
TPSA205.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate (CID 72792834) is [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate?
The InChIKey is WJEBDIQNCFVULI-VQHOHFBQSA-N. The full InChI is InChI=1S/C34H50N4O11S/c1-5-9-13-27(39)45-22-26-31(47-28(40)14-10-6-2)32(48-29(41)15-11-7-3)33(49-30(42)16-12-8-4)34(46-26)38-21-25(36-37-38)23-17-19-24(20-18-23)50(35,43)44/h17-21,26,31-34H,5-16,22H2,1-4H3,(H2,35,43,44)/t26-,31-,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate?
[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate has a molecular weight of 722.86 g/mol, XLogP of 4.53, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate is sourced from PubChem (CID 72792834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).