[1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C54H100NO8P — CID 87552674

About [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87552674) has the molecular formula C54H100NO8P and a molecular weight of 922.37 g/mol. Its IUPAC name is [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 87552674
• Molecular Formula: C54H100NO8P
• Molecular Weight: 922.37 g/mol
• Exact Mass: 921.72
• IUPAC Name: [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC(CO)C(OP(=O)([O-])OCC[N+](C)(C)C)(C(=O)O)C1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C54H100NO8P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38-61-50(41-56)54(51(57)58,63-64(59,60)62-39-37-55(7,8)9)45-33-35-52(5)44(40-45)29-30-46-48-32-31-47(43(4)28-26-27-42(2)3)53(48,6)36-34-49(46)52/h29,42-43,45-50,56H,10-28,30-41H2,1-9H3,(H-,57,58,59,60)/t43-,45?,46?,47-,48?,49?,50?,52+,53-,54?/m1/s1
• InChIKey: QQIKYANSFDXXIJ-XHAZIIKMSA-N
• XLogP: 13.31
• TPSA: 125.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.37
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87552674) is [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOC(CO)C(OP(=O)([O-])OCC[N+](C)(C)C)(C(=O)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 [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QQIKYANSFDXXIJ-XHAZIIKMSA-N. The full InChI is InChI=1S/C54H100NO8P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38-61-50(41-56)54(51(57)58,63-64(59,60)62-39-37-55(7,8)9)45-33-35-52(5)44(40-45)29-30-46-48-32-31-47(43(4)28-26-27-42(2)3)53(48,6)36-34-49(46)52/h29,42-43,45-50,56H,10-28,30-41H2,1-9H3,(H-,57,58,59,60)/t43-,45?,46?,47-,48?,49?,50?,52+,53-,54?/m1/s1.

What are the key properties of [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 922.37 g/mol, XLogP of 13.31, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-1-[(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]phenanthren-3-yl]-3-hydroxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87552674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).