[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate

C29H36N2O12 — CID 125320518

About [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate

[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate (PubChem CID 125320518) has the molecular formula C29H36N2O12 and a molecular weight of 604.61 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate
• PubChem CID: 125320518
• Molecular Formula: C29H36N2O12
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.23
• IUPAC Name: [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)CCCCCCN2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H36N2O12/c1-16(32)39-15-22-25(40-17(2)33)26(41-18(3)34)24(29(43-22)42-19(4)35)30-23(36)13-7-5-6-10-14-31-27(37)20-11-8-9-12-21(20)28(31)38/h8-9,11-12,22,24-26,29H,5-7,10,13-15H2,1-4H3,(H,30,36)/t22-,24+,25+,26+,29-/m0/s1
• InChIKey: QNUXZEWIJXLGKZ-KNQBOOKYSA-N
• XLogP: 1.43
• TPSA: 180.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate (CID 125320518) is [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)CCCCCCN2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate?

The InChIKey is QNUXZEWIJXLGKZ-KNQBOOKYSA-N. The full InChI is InChI=1S/C29H36N2O12/c1-16(32)39-15-22-25(40-17(2)33)26(41-18(3)34)24(29(43-22)42-19(4)35)30-23(36)13-7-5-6-10-14-31-27(37)20-11-8-9-12-21(20)28(31)38/h8-9,11-12,22,24-26,29H,5-7,10,13-15H2,1-4H3,(H,30,36)/t22-,24+,25+,26+,29-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate?

[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate has a molecular weight of 604.61 g/mol, XLogP of 1.43, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 125320518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).