2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H99NO7P+ — CID 87354867

About 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87354867) has the molecular formula C54H99NO7P+ and a molecular weight of 905.36 g/mol. Its IUPAC name is 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 87354867
• Molecular Formula: C54H99NO7P+
• Molecular Weight: 905.36 g/mol
• Exact Mass: 904.72
• IUPAC Name: 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C54H98NO7P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38-59-41-47(42-61-63(57,58)60-39-37-55(7,8)9)62-52(56)45-33-35-53(5)46(40-45)29-30-48-50-32-31-49(44(4)28-26-27-43(2)3)54(50,6)36-34-51(48)53/h17-18,29,43-45,47-51H,10-16,19-28,30-42H2,1-9H3/p+1/b18-17-/t44-,45?,47?,48?,49-,50?,51?,53+,54-/m1/s1
• InChIKey: FNTKENXBHKRHDB-UMQYTURZSA-O
• XLogP: 14.45
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.36
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 87354867) is 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FNTKENXBHKRHDB-UMQYTURZSA-O. The full InChI is InChI=1S/C54H98NO7P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38-59-41-47(42-61-63(57,58)60-39-37-55(7,8)9)62-52(56)45-33-35-53(5)46(40-45)29-30-48-50-32-31-49(44(4)28-26-27-43(2)3)54(50,6)36-34-51(48)53/h17-18,29,43-45,47-51H,10-16,19-28,30-42H2,1-9H3/p+1/b18-17-/t44-,45?,47?,48?,49-,50?,51?,53+,54-/m1/s1.

What are the key properties of 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 905.36 g/mol, XLogP of 14.45, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).