2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide

C40H39N2O12- — CID 140539836

About 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide

2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide (PubChem CID 140539836) has the molecular formula C40H39N2O12- and a molecular weight of 739.75 g/mol. Its IUPAC name is 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide.

Molecular Properties

• Compound Name: 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide
• PubChem CID: 140539836
• Molecular Formula: C40H39N2O12-
• Molecular Weight: 739.75 g/mol
• Exact Mass: 739.25
• IUPAC Name: 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide
• SMILES: [N-]=NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C40H39N2O12/c41-42-21-22-47-23-24-48-25-26-49-40-35(54-39(46)31-19-11-4-12-20-31)34(53-38(45)30-17-9-3-10-18-30)33(52-37(44)29-15-7-2-8-16-29)32(51-40)27-50-36(43)28-13-5-1-6-14-28/h1-20,32-35,40H,21-27H2/q-1/t32?,33-,34+,35?,40+/m1/s1
• InChIKey: OEUWQRYLWLYQKM-ZLEBCRFXSA-N
• XLogP: 5.32
• TPSA: 176.78 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.75
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide?

The IUPAC name of 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide (CID 140539836) is 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide.

What is the SMILES notation for 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide?

The canonical SMILES for 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide is [N-]=NCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide?

The InChIKey is OEUWQRYLWLYQKM-ZLEBCRFXSA-N. The full InChI is InChI=1S/C40H39N2O12/c41-42-21-22-47-23-24-48-25-26-49-40-35(54-39(46)31-19-11-4-12-20-31)34(53-38(45)30-17-9-3-10-18-30)33(52-37(44)29-15-7-2-8-16-29)32(51-40)27-50-36(43)28-13-5-1-6-14-28/h1-20,32-35,40H,21-27H2/q-1/t32?,33-,34+,35?,40+/m1/s1.

What are the key properties of 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide?

2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide has a molecular weight of 739.75 g/mol, XLogP of 5.32, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide is sourced from PubChem (CID 140539836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).