[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate

C47H77NO13 — CID 101422658

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 101422658) has the molecular formula C47H77NO13 and a molecular weight of 864.13 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 101422658
• Molecular Formula: C47H77NO13
• Molecular Weight: 864.13 g/mol
• Exact Mass: 863.54
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)NCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
• InChI: InChI=1S/C47H77NO13/c1-7-9-11-13-15-17-19-21-23-25-28-54-40-31-39(32-41(33-40)55-29-26-24-22-20-18-16-14-12-10-8-2)46(53)48-27-30-56-47-45(60-38(6)52)44(59-37(5)51)43(58-36(4)50)42(61-47)34-57-35(3)49/h31-33,42-45,47H,7-30,34H2,1-6H3,(H,48,53)/t42-,43+,44+,45-,47-/m1/s1
• InChIKey: IADVMHVHSIBSRK-GOAQLSPTSA-N
• XLogP: 9.12
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.13
LogP ≤ 5	9.12
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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate (CID 101422658) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)NCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is IADVMHVHSIBSRK-GOAQLSPTSA-N. The full InChI is InChI=1S/C47H77NO13/c1-7-9-11-13-15-17-19-21-23-25-28-54-40-31-39(32-41(33-40)55-29-26-24-22-20-18-16-14-12-10-8-2)46(53)48-27-30-56-47-45(60-38(6)52)44(59-37(5)51)43(58-36(4)50)42(61-47)34-57-35(3)49/h31-33,42-45,47H,7-30,34H2,1-6H3,(H,48,53)/t42-,43+,44+,45-,47-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 864.13 g/mol, XLogP of 9.12, 34 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101422658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).