[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate

C42H80NO8P — CID 134765997

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate (PubChem CID 134765997) has the molecular formula C42H80NO8P and a molecular weight of 758.07 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate
• PubChem CID: 134765997
• Molecular Formula: C42H80NO8P
• Molecular Weight: 758.07 g/mol
• Exact Mass: 757.56
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40H,3-11,13,15-17,19,21-39,43H2,1-2H3,(H,46,47)/b14-12+,20-18+/t40-/m1/s1
• InChIKey: SBVNTISGMCSXLX-ALJVBWAXSA-N
• XLogP: 12.00
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.07
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate (CID 134765997) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate?

The InChIKey is SBVNTISGMCSXLX-ALJVBWAXSA-N. The full InChI is InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40H,3-11,13,15-17,19,21-39,43H2,1-2H3,(H,46,47)/b14-12+,20-18+/t40-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate has a molecular weight of 758.07 g/mol, XLogP of 12.00, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 134765997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).