N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

C43H61NO5S — CID 6680792

About N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 6680792) has the molecular formula C43H61NO5S and a molecular weight of 704.03 g/mol. Its IUPAC name is N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 6680792
• Molecular Formula: C43H61NO5S
• Molecular Weight: 704.03 g/mol
• Exact Mass: 703.43
• IUPAC Name: N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2O[C@H](CSCCO)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C43H61NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-40(47)44-31-34-21-27-38(28-22-34)43-48-39(33-50-30-29-45)41(36-18-15-14-16-19-36)42(49-43)37-25-23-35(32-46)24-26-37/h14-16,18-19,21-28,39,41-43,45-46H,2-13,17,20,29-33H2,1H3,(H,44,47)/t39-,41-,42+,43?/m1/s1
• InChIKey: MAEYKUKTWGTINM-OTDMQRRFSA-N
• XLogP: 9.94
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.03
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The IUPAC name of N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 6680792) is N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

What is the SMILES notation for N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The canonical SMILES for N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2O[C@H](CSCCO)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The InChIKey is MAEYKUKTWGTINM-OTDMQRRFSA-N. The full InChI is InChI=1S/C43H61NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-40(47)44-31-34-21-27-38(28-22-34)43-48-39(33-50-30-29-45)41(36-18-15-14-16-19-36)42(49-43)37-25-23-35(32-46)24-26-37/h14-16,18-19,21-28,39,41-43,45-46H,2-13,17,20,29-33H2,1H3,(H,44,47)/t39-,41-,42+,43?/m1/s1.

What are the key properties of N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 704.03 g/mol, XLogP of 9.94, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 6680792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).