2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H78N2O10P+ — CID 156998174

About 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156998174) has the molecular formula C42H78N2O10P+ and a molecular weight of 802.06 g/mol. Its IUPAC name is 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156998174
• Molecular Formula: C42H78N2O10P+
• Molecular Weight: 802.06 g/mol
• Exact Mass: 801.54
• IUPAC Name: 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C42H77N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-20-25-39(47)38(33-54-55(51,52)53-30-29-44(3,4)5)43-42(50)26-22-21-24-35(46)31-37-36(40(48)32-41(37)49)28-27-34(45)23-19-9-7-2/h15-16,20,25,27-28,34,36-41,45,47-49H,6-14,17-19,21-24,26,29-33H2,1-5H3,(H-,43,50,51,52)/p+1/b16-15-,25-20+,28-27+/t34-,36+,37+,38-,39+,40+,41-/m0/s1
• InChIKey: MFSBLDQNWUHGEN-KDIYXBIYSA-O
• XLogP: 6.69
• TPSA: 182.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156998174) is 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MFSBLDQNWUHGEN-KDIYXBIYSA-O. The full InChI is InChI=1S/C42H77N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-20-25-39(47)38(33-54-55(51,52)53-30-29-44(3,4)5)43-42(50)26-22-21-24-35(46)31-37-36(40(48)32-41(37)49)28-27-34(45)23-19-9-7-2/h15-16,20,25,27-28,34,36-41,45,47-49H,6-14,17-19,21-24,26,29-33H2,1-5H3,(H-,43,50,51,52)/p+1/b16-15-,25-20+,28-27+/t34-,36+,37+,38-,39+,40+,41-/m0/s1.

What are the key properties of 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 802.06 g/mol, XLogP of 6.69, 33 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156998174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).