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

C29H40N4O9S — CID 98407060

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

[(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 98407060) has the molecular formula C29H40N4O9S and a molecular weight of 620.73 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 98407060
• Molecular Formula: C29H40N4O9S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.25
• IUPAC Name: [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CCCCCn1c(COc2ccccc2C)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/c1-7-8-11-14-33-24(16-39-22-13-10-9-12-17(22)2)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/h9-10,12-13,23,25-28H,7-8,11,14-16H2,1-6H3,(H,30,34)/t23-,25-,26+,27-,28-/m0/s1
• InChIKey: KSTCYVLCPQMALH-ZZMHRXRUSA-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 [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 98407060) is [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is CCCCCn1c(COc2ccccc2C)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 [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is KSTCYVLCPQMALH-ZZMHRXRUSA-N. The full InChI is InChI=1S/C29H40N4O9S/c1-7-8-11-14-33-24(16-39-22-13-10-9-12-17(22)2)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/h9-10,12-13,23,25-28H,7-8,11,14-16H2,1-6H3,(H,30,34)/t23-,25-,26+,27-,28-/m0/s1.

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

[(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-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 [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98407060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).