[(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate

C41H64N4O9 — CID 176753118

IUPAC[(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate
SMILES[2H]C(CCCCC)C(=O)OC[C@H]1OC(n2cc(-c3ccccn3)nn2)[C@H](OC(=O)C([2H])CCCCC)[C@@H](OC(=O)C([2H])CCCCC)[C@@H]1OC(=O)C([2H])CCCCC
InChIInChI=1S/C41H64N4O9/c1-5-9-13-17-24-34(46)50-30-33-38(52-35(47)25-18-14-10-6-2)39(53-36(48)26-19-15-11-7-3)40(54-37(49)27-20-16-12-8-4)41(51-33)45-29-32(43-44-45)31-23-21-22-28-42-31/h21-23,28-29,33,38-41H,5-20,24-27,30H2,1-4H3/t33-,38-,39+,40-,41?/m1/s1/i24D,25D,26D,27D/t24?,25?,26?,27?,33-,38-,39+,40-,41?
InChIKeyORWWDSUUPVATQM-SUSVTQCKSA-N
MW761.01 g/mol
LogP8.40
Rot. Bonds27

About [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate

[(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate (PubChem CID 176753118) has the molecular formula C41H64N4O9 and a molecular weight of 761.01 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate
PubChem CID176753118
Molecular FormulaC41H64N4O9
Molecular Weight761.01 g/mol
Exact Mass760.49
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate
SMILES[2H]C(CCCCC)C(=O)OC[C@H]1OC(n2cc(-c3ccccn3)nn2)[C@H](OC(=O)C([2H])CCCCC)[C@@H](OC(=O)C([2H])CCCCC)[C@@H]1OC(=O)C([2H])CCCCC
InChIInChI=1S/C41H64N4O9/c1-5-9-13-17-24-34(46)50-30-33-38(52-35(47)25-18-14-10-6-2)39(53-36(48)26-19-15-11-7-3)40(54-37(49)27-20-16-12-8-4)41(51-33)45-29-32(43-44-45)31-23-21-22-28-42-31/h21-23,28-29,33,38-41H,5-20,24-27,30H2,1-4H3/t33-,38-,39+,40-,41?/m1/s1/i24D,25D,26D,27D/t24?,25?,26?,27?,33-,38-,39+,40-,41?
InChIKeyORWWDSUUPVATQM-SUSVTQCKSA-N
XLogP8.40
TPSA158.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.01
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate (CID 176753118) is [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate is [2H]C(CCCCC)C(=O)OC[C@H]1OC(n2cc(-c3ccccn3)nn2)[C@H](OC(=O)C([2H])CCCCC)[C@@H](OC(=O)C([2H])CCCCC)[C@@H]1OC(=O)C([2H])CCCCC.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate?
The InChIKey is ORWWDSUUPVATQM-SUSVTQCKSA-N. The full InChI is InChI=1S/C41H64N4O9/c1-5-9-13-17-24-34(46)50-30-33-38(52-35(47)25-18-14-10-6-2)39(53-36(48)26-19-15-11-7-3)40(54-37(49)27-20-16-12-8-4)41(51-33)45-29-32(43-44-45)31-23-21-22-28-42-31/h21-23,28-29,33,38-41H,5-20,24-27,30H2,1-4H3/t33-,38-,39+,40-,41?/m1/s1/i24D,25D,26D,27D/t24?,25?,26?,27?,33-,38-,39+,40-,41?.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate?
[(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate has a molecular weight of 761.01 g/mol, XLogP of 8.40, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate is sourced from PubChem (CID 176753118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).