[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate

C39H70NO11P — CID 156964386

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate (PubChem CID 156964386) has the molecular formula C39H70NO11P and a molecular weight of 759.96 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate
• PubChem CID: 156964386
• Molecular Formula: C39H70NO11P
• Molecular Weight: 759.96 g/mol
• Exact Mass: 759.47
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C39H70NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23-38(44)48-30-33(31-50-52(46,47)49-28-27-40)51-39(45)24-20-19-22-34-35(37(43)29-36(34)42)26-25-32(41)21-17-6-4-2/h10-11,19-20,25-26,32-37,41-43H,3-9,12-18,21-24,27-31,40H2,1-2H3,(H,46,47)/b11-10-,20-19-,26-25+/t32-,33-,34+,35-,36+,37-/m1/s1
• InChIKey: GFMMEERNEVWNPL-AIOMYQISSA-N
• XLogP: 6.98
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate (CID 156964386) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate?

The InChIKey is GFMMEERNEVWNPL-AIOMYQISSA-N. The full InChI is InChI=1S/C39H70NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23-38(44)48-30-33(31-50-52(46,47)49-28-27-40)51-39(45)24-20-19-22-34-35(37(43)29-36(34)42)26-25-32(41)21-17-6-4-2/h10-11,19-20,25-26,32-37,41-43H,3-9,12-18,21-24,27-31,40H2,1-2H3,(H,46,47)/b11-10-,20-19-,26-25+/t32-,33-,34+,35-,36+,37-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate has a molecular weight of 759.96 g/mol, XLogP of 6.98, 32 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxypropyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 156964386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).