(2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C39H70NO13P — CID 156984403

About (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156984403) has the molecular formula C39H70NO13P and a molecular weight of 791.96 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156984403
• Molecular Formula: C39H70NO13P
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.46
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C39H70NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-17-23-38(45)53-31(28-51-54(48,49)52-29-34(40)39(46)47)27-50-37(44)22-19-18-21-32-33(36(43)26-35(32)42)25-24-30(41)20-16-6-4-2/h18-19,24-25,30-36,41-43H,3-17,20-23,26-29,40H2,1-2H3,(H,46,47)(H,48,49)/b19-18-,25-24+/t30-,31-,32+,33-,34+,35+,36-/m1/s1
• InChIKey: PXEPCPIWVJFSMF-SMFKLPFLSA-N
• XLogP: 6.27
• TPSA: 232.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	791.96
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156984403) is (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is PXEPCPIWVJFSMF-SMFKLPFLSA-N. The full InChI is InChI=1S/C39H70NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-17-23-38(45)53-31(28-51-54(48,49)52-29-34(40)39(46)47)27-50-37(44)22-19-18-21-32-33(36(43)26-35(32)42)25-24-30(41)20-16-6-4-2/h18-19,24-25,30-36,41-43H,3-17,20-23,26-29,40H2,1-2H3,(H,46,47)(H,48,49)/b19-18-,25-24+/t30-,31-,32+,33-,34+,35+,36-/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 791.96 g/mol, XLogP of 6.27, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).