2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium

C63H107NO18P+ — CID 177385132

About 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium

2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium (PubChem CID 177385132) has the molecular formula C63H107NO18P+ and a molecular weight of 1197.51 g/mol. Its IUPAC name is 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium.

Molecular Properties

• Compound Name: 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium
• PubChem CID: 177385132
• Molecular Formula: C63H107NO18P+
• Molecular Weight: 1197.51 g/mol
• Exact Mass: 1196.72
• IUPAC Name: 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium
• SMILES: CCCCCCCCCCCCCCCCOCC(CO[P+](=O)OCCO[C@]1(C(=O)OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H106NO18P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-72-47-56(73-42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)48-78-83(71)77-44-43-76-63(62(70)75-46-55-39-35-34-36-40-55)45-57(79-52(5)67)59(64-50(3)65)61(82-63)60(81-54(7)69)58(80-53(6)68)49-74-51(4)66/h34-36,39-40,56-61H,8-33,37-38,41-49H2,1-7H3/p+1/t56?,57-,58+,59+,60+,61+,63+/m0/s1
• InChIKey: XDHOKDJMSHEMRF-IVMPSKEYSA-O
• XLogP: 13.15
• TPSA: 233.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 52
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.51
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium?

The IUPAC name of 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium (CID 177385132) is 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium.

What is the SMILES notation for 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium?

The canonical SMILES for 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium is CCCCCCCCCCCCCCCCOCC(CO[P+](=O)OCCO[C@]1(C(=O)OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1)OCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium?

The InChIKey is XDHOKDJMSHEMRF-IVMPSKEYSA-O. The full InChI is InChI=1S/C63H106NO18P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-72-47-56(73-42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)48-78-83(71)77-44-43-76-63(62(70)75-46-55-39-35-34-36-40-55)45-57(79-52(5)67)59(64-50(3)65)61(82-63)60(81-54(7)69)58(80-53(6)68)49-74-51(4)66/h34-36,39-40,56-61H,8-33,37-38,41-49H2,1-7H3/p+1/t56?,57-,58+,59+,60+,61+,63+/m0/s1.

What are the key properties of 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium?

2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium has a molecular weight of 1197.51 g/mol, XLogP of 13.15, 52 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyethoxy-(2,3-dihexadecoxypropoxy)-oxophosphanium is sourced from PubChem (CID 177385132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).