[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate

C40H65NO4 — CID 134990709

IUPAC[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate
SMILESCCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O[C@@H](c1ccccc1)[C@@H](C)N(C)C)OCc1ccccc1
InChIInChI=1S/C40H65NO4/c1-6-8-10-12-13-14-15-16-23-29-36(44-32-34-25-19-17-20-26-34)31-38(42)37(30-24-11-9-7-2)40(43)45-39(33(3)41(4)5)35-27-21-18-22-28-35/h17-22,25-28,33,36-39,42H,6-16,23-24,29-32H2,1-5H3/t33-,36-,37+,38+,39-/m1/s1
InChIKeyUXDGLZCDWFQVLS-QMLNWDDMSA-N
MW623.96 g/mol
LogP10.06
Rot. Bonds26

About [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate

[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate (PubChem CID 134990709) has the molecular formula C40H65NO4 and a molecular weight of 623.96 g/mol. Its IUPAC name is [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate.

Molecular Properties

Compound Name[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate
PubChem CID134990709
Molecular FormulaC40H65NO4
Molecular Weight623.96 g/mol
Exact Mass623.49
IUPAC Name[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate
SMILESCCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O[C@@H](c1ccccc1)[C@@H](C)N(C)C)OCc1ccccc1
InChIInChI=1S/C40H65NO4/c1-6-8-10-12-13-14-15-16-23-29-36(44-32-34-25-19-17-20-26-34)31-38(42)37(30-24-11-9-7-2)40(43)45-39(33(3)41(4)5)35-27-21-18-22-28-35/h17-22,25-28,33,36-39,42H,6-16,23-24,29-32H2,1-5H3/t33-,36-,37+,38+,39-/m1/s1
InChIKeyUXDGLZCDWFQVLS-QMLNWDDMSA-N
XLogP10.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.96
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate?
The IUPAC name of [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate (CID 134990709) is [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate.
What is the SMILES notation for [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate?
The canonical SMILES for [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate is CCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O[C@@H](c1ccccc1)[C@@H](C)N(C)C)OCc1ccccc1.
What is the InChIKey of [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate?
The InChIKey is UXDGLZCDWFQVLS-QMLNWDDMSA-N. The full InChI is InChI=1S/C40H65NO4/c1-6-8-10-12-13-14-15-16-23-29-36(44-32-34-25-19-17-20-26-34)31-38(42)37(30-24-11-9-7-2)40(43)45-39(33(3)41(4)5)35-27-21-18-22-28-35/h17-22,25-28,33,36-39,42H,6-16,23-24,29-32H2,1-5H3/t33-,36-,37+,38+,39-/m1/s1.
What are the key properties of [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate?
[(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate has a molecular weight of 623.96 g/mol, XLogP of 10.06, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(dimethylamino)-1-phenylpropyl] (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoate is sourced from PubChem (CID 134990709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).