[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate

C45H90NO8P — CID 25031735

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate (PubChem CID 25031735) has the molecular formula C45H90NO8P and a molecular weight of 804.19 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
• PubChem CID: 25031735
• Molecular Formula: C45H90NO8P
• Molecular Weight: 804.19 g/mol
• Exact Mass: 803.64
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C45H90NO8P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34,46H2,1-10H3,(H,49,50)/t37?,38?,39?,40?,41?,42?,43-/m0/s1
• InChIKey: XLPHMKQBBCKEFO-PKIBUDCSSA-N
• XLogP: 12.46
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.19
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate (CID 25031735) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?

The InChIKey is XLPHMKQBBCKEFO-PKIBUDCSSA-N. The full InChI is InChI=1S/C45H90NO8P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34,46H2,1-10H3,(H,49,50)/t37?,38?,39?,40?,41?,42?,43-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate has a molecular weight of 804.19 g/mol, XLogP of 12.46, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate is sourced from PubChem (CID 25031735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).