[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C41H64FNO11 — CID 71528487

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)O[C@H]1OCCC[C@@H]1[C@H](N[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C41H64FNO11/c1-23(2)50-33-26(16-15-21-48-33)28(24-17-19-25(42)20-18-24)43-32-31(54-37(47)41(12,13)14)30(53-36(46)40(9,10)11)29(52-35(45)39(6,7)8)27(51-32)22-49-34(44)38(3,4)5/h17-20,23,26-33,43H,15-16,21-22H2,1-14H3/t26-,27-,28-,29+,30+,31-,32-,33-/m1/s1
InChIKeyAFEJNUJTVHYCCZ-JPVMTBEDSA-N
MW765.96 g/mol
LogP6.82
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 71528487) has the molecular formula C41H64FNO11 and a molecular weight of 765.96 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID71528487
Molecular FormulaC41H64FNO11
Molecular Weight765.96 g/mol
Exact Mass765.45
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)O[C@H]1OCCC[C@@H]1[C@H](N[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C41H64FNO11/c1-23(2)50-33-26(16-15-21-48-33)28(24-17-19-25(42)20-18-24)43-32-31(54-37(47)41(12,13)14)30(53-36(46)40(9,10)11)29(52-35(45)39(6,7)8)27(51-32)22-49-34(44)38(3,4)5/h17-20,23,26-33,43H,15-16,21-22H2,1-14H3/t26-,27-,28-,29+,30+,31-,32-,33-/m1/s1
InChIKeyAFEJNUJTVHYCCZ-JPVMTBEDSA-N
XLogP6.82
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 71528487) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)O[C@H]1OCCC[C@@H]1[C@H](N[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is AFEJNUJTVHYCCZ-JPVMTBEDSA-N. The full InChI is InChI=1S/C41H64FNO11/c1-23(2)50-33-26(16-15-21-48-33)28(24-17-19-25(42)20-18-24)43-32-31(54-37(47)41(12,13)14)30(53-36(46)40(9,10)11)29(52-35(45)39(6,7)8)27(51-32)22-49-34(44)38(3,4)5/h17-20,23,26-33,43H,15-16,21-22H2,1-14H3/t26-,27-,28-,29+,30+,31-,32-,33-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 765.96 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-(4-fluorophenyl)-[(2R,3R)-2-propan-2-yloxyoxan-3-yl]methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71528487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).