methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate

C27H56NO8P — CID 87317006

About methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate

methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate (PubChem CID 87317006) has the molecular formula C27H56NO8P and a molecular weight of 553.72 g/mol. Its IUPAC name is methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate.

Molecular Properties

• Compound Name: methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate
• PubChem CID: 87317006
• Molecular Formula: C27H56NO8P
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.37
• IUPAC Name: methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate
• SMILES: CCCCCCCCCCCCCCC(C)C(OP(=O)(O)OCCN)[C@H](CO)OCCCCC(=O)OC
• InChI: InChI=1S/C27H56NO8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-24(2)27(36-37(31,32)35-22-20-28)25(23-29)34-21-17-16-19-26(30)33-3/h24-25,27,29H,4-23,28H2,1-3H3,(H,31,32)/t24?,25-,27?/m0/s1
• InChIKey: DAEDVRQIFFRFIX-AYIJWJHJSA-N
• XLogP: 5.90
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate?

The IUPAC name of methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate (CID 87317006) is methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate.

What is the SMILES notation for methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate?

The canonical SMILES for methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate is CCCCCCCCCCCCCCC(C)C(OP(=O)(O)OCCN)[C@H](CO)OCCCCC(=O)OC.

What is the InChIKey of methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate?

The InChIKey is DAEDVRQIFFRFIX-AYIJWJHJSA-N. The full InChI is InChI=1S/C27H56NO8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-24(2)27(36-37(31,32)35-22-20-28)25(23-29)34-21-17-16-19-26(30)33-3/h24-25,27,29H,4-23,28H2,1-3H3,(H,31,32)/t24?,25-,27?/m0/s1.

What are the key properties of methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate?

methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate has a molecular weight of 553.72 g/mol, XLogP of 5.90, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1-hydroxy-4-methyloctadecan-2-yl]oxypentanoate is sourced from PubChem (CID 87317006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).