[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate

C30H41N3O11 — CID 11628729

About [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 11628729) has the molecular formula C30H41N3O11 and a molecular weight of 619.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 11628729
• Molecular Formula: C30H41N3O11
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.27
• IUPAC Name: [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate
• SMILES: C=CC(=O)NCCCCCC(=O)Nc1ccc(COC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1
• InChI: InChI=1S/C30H41N3O11/c1-6-25(38)31-15-9-7-8-10-26(39)33-23-13-11-22(12-14-23)16-41-30-27(32-18(2)34)29(43-21(5)37)28(42-20(4)36)24(44-30)17-40-19(3)35/h6,11-14,24,27-30H,1,7-10,15-17H2,2-5H3,(H,31,38)(H,32,34)(H,33,39)/t24-,27-,28-,29-,30?/m1/s1
• InChIKey: KLGAMNUISUGTQS-RDLZWMEQSA-N
• XLogP: 1.66
• TPSA: 184.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate (CID 11628729) is [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate is C=CC(=O)NCCCCCC(=O)Nc1ccc(COC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is KLGAMNUISUGTQS-RDLZWMEQSA-N. The full InChI is InChI=1S/C30H41N3O11/c1-6-25(38)31-15-9-7-8-10-26(39)33-23-13-11-22(12-14-23)16-41-30-27(32-18(2)34)29(43-21(5)37)28(42-20(4)36)24(44-30)17-40-19(3)35/h6,11-14,24,27-30H,1,7-10,15-17H2,2-5H3,(H,31,38)(H,32,34)(H,33,39)/t24-,27-,28-,29-,30?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 619.67 g/mol, XLogP of 1.66, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[[4-[6-(prop-2-enoylamino)hexanoylamino]phenyl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11628729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).