[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate

C28H36N4O13 — CID 166891825

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate (PubChem CID 166891825) has the molecular formula C28H36N4O13 and a molecular weight of 636.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 166891825
• Molecular Formula: C28H36N4O13
• Molecular Weight: 636.61 g/mol
• Exact Mass: 636.23
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(CCC(=O)NCCOCCN=[N+]=[N-])cc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H36N4O13/c1-16(34)40-15-23-25(41-17(2)35)26(42-18(3)36)27(43-19(4)37)28(45-23)44-22-7-5-20(13-21(22)14-33)6-8-24(38)30-9-11-39-12-10-31-32-29/h5,7,13-14,23,25-28H,6,8-12,15H2,1-4H3,(H,30,38)/t23-,25+,26+,27-,28-/m1/s1
• InChIKey: SHXVUGVPKMZPIO-FWZZJMFBSA-N
• XLogP: 1.34
• TPSA: 227.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate (CID 166891825) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(CCC(=O)NCCOCCN=[N+]=[N-])cc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate?

The InChIKey is SHXVUGVPKMZPIO-FWZZJMFBSA-N. The full InChI is InChI=1S/C28H36N4O13/c1-16(34)40-15-23-25(41-17(2)35)26(42-18(3)36)27(43-19(4)37)28(45-23)44-22-7-5-20(13-21(22)14-33)6-8-24(38)30-9-11-39-12-10-31-32-29/h5,7,13-14,23,25-28H,6,8-12,15H2,1-4H3,(H,30,38)/t23-,25+,26+,27-,28-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 636.61 g/mol, XLogP of 1.34, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 166891825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).