[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

C29H40N4O9S — CID 124824966

About [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 124824966) has the molecular formula C29H40N4O9S and a molecular weight of 620.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 124824966
• Molecular Formula: C29H40N4O9S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.25
• IUPAC Name: [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C29H40N4O9S/c1-7-8-9-13-33-24(16-39-22-12-10-11-17(2)14-22)31-32-29(33)43-28-25(30-18(3)34)27(41-21(6)37)26(40-20(5)36)23(42-28)15-38-19(4)35/h10-12,14,23,25-28H,7-9,13,15-16H2,1-6H3,(H,30,34)/t23-,25-,26+,27+,28+/m1/s1
• InChIKey: JWCGRMXRLGISSZ-NWWWPDLMSA-N
• XLogP: 3.10
• TPSA: 157.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 124824966) is [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is CCCCCn1c(COc2cccc(C)c2)nnc1S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is JWCGRMXRLGISSZ-NWWWPDLMSA-N. The full InChI is InChI=1S/C29H40N4O9S/c1-7-8-9-13-33-24(16-39-22-12-10-11-17(2)14-22)31-32-29(33)43-28-25(30-18(3)34)27(41-21(6)37)26(40-20(5)36)23(42-28)15-38-19(4)35/h10-12,14,23,25-28H,7-9,13,15-16H2,1-6H3,(H,30,34)/t23-,25-,26+,27+,28+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 620.73 g/mol, XLogP of 3.10, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124824966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).