[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate

C91H175N12O22P3 — CID 162140751

About [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate (PubChem CID 162140751) has the molecular formula C91H175N12O22P3 and a molecular weight of 1882.38 g/mol. Its IUPAC name is [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate
• PubChem CID: 162140751
• Molecular Formula: C91H175N12O22P3
• Molecular Weight: 1882.38 g/mol
• Exact Mass: 1881.22
• IUPAC Name: [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate
• SMILES: C=CCOP(=O)(OCCN)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-].C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-])OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-]
• InChI: InChI=1S/C61H116N8O15P2.C30H59N4O7P/c1-7-13-17-21-23-25-27-31-35-39-59(70)83-57(37-33-29-19-15-9-3)41-47-75-51-55(66-68-62)53-81-85(73,77-45-11-5)79-49-43-64-61(72)65-44-50-80-86(74,78-46-12-6)82-54-56(67-69-63)52-76-48-42-58(38-34-30-20-16-10-4)84-60(71)40-36-32-28-26-24-22-18-14-8-2;1-4-7-9-11-12-13-14-16-18-20-30(35)41-29(19-17-15-10-8-5-2)21-24-37-26-28(33-34-32)27-40-42(36,38-23-6-3)39-25-22-31/h11-12,55-58H,5-10,13-54H2,1-4H3,(H2,64,65,72);6,28-29H,3-5,7-27,31H2,1-2H3/t55-,56-,57-,58-,85?,86?;28-,29-,42?/m11/s1
• InChIKey: ZJWWZPCZBOIHDM-KWIBPFOSSA-N
• XLogP: 26.10
• TPSA: 454.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 98
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.38
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate (CID 162140751) is [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate is C=CCOP(=O)(OCCN)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-].C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-])OC[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-].

What is the InChIKey of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate?

The InChIKey is ZJWWZPCZBOIHDM-KWIBPFOSSA-N. The full InChI is InChI=1S/C61H116N8O15P2.C30H59N4O7P/c1-7-13-17-21-23-25-27-31-35-39-59(70)83-57(37-33-29-19-15-9-3)41-47-75-51-55(66-68-62)53-81-85(73,77-45-11-5)79-49-43-64-61(72)65-44-50-80-86(74,78-46-12-6)82-54-56(67-69-63)52-76-48-42-58(38-34-30-20-16-10-4)84-60(71)40-36-32-28-26-24-22-18-14-8-2;1-4-7-9-11-12-13-14-16-18-20-30(35)41-29(19-17-15-10-8-5-2)21-24-37-26-28(33-34-32)27-40-42(36,38-23-6-3)39-25-22-31/h11-12,55-58H,5-10,13-54H2,1-4H3,(H2,64,65,72);6,28-29H,3-5,7-27,31H2,1-2H3/t55-,56-,57-,58-,85?,86?;28-,29-,42?/m11/s1.

What are the key properties of [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate?

[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate has a molecular weight of 1882.38 g/mol, XLogP of 26.10, 98 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 162140751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).