2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H97NO8P+ — CID 67320544

About 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 67320544) has the molecular formula C52H97NO8P+ and a molecular weight of 895.32 g/mol. Its IUPAC name is 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 67320544
• Molecular Formula: C52H97NO8P+
• Molecular Weight: 895.32 g/mol
• Exact Mass: 894.69
• IUPAC Name: 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCOC(C(=O)O)C(COP(=O)(O)OCC[N+](C)(C)C)OC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C52H96NO8P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36-58-49(50(54)55)48(39-60-62(56,57)59-37-35-53(7,8)9)61-43-31-33-51(5)42(38-43)27-28-44-46-30-29-45(41(4)26-24-25-40(2)3)52(46,6)34-32-47(44)51/h27,40-41,43-49H,10-26,28-39H2,1-9H3,(H-,54,55,56,57)/p+1/t41-,43?,44?,45-,46?,47?,48?,49?,51+,52-/m1/s1
• InChIKey: QRJKDGKWZHSLTB-DXBKAUSDSA-O
• XLogP: 13.57
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.32
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	2
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-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 67320544) is 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOC(C(=O)O)C(COP(=O)(O)OCC[N+](C)(C)C)OC1CC[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-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QRJKDGKWZHSLTB-DXBKAUSDSA-O. The full InChI is InChI=1S/C52H96NO8P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36-58-49(50(54)55)48(39-60-62(56,57)59-37-35-53(7,8)9)61-43-31-33-51(5)42(38-43)27-28-44-46-30-29-45(41(4)26-24-25-40(2)3)52(46,6)34-32-47(44)51/h27,40-41,43-49H,10-26,28-39H2,1-9H3,(H-,54,55,56,57)/p+1/t41-,43?,44?,45-,46?,47?,48?,49?,51+,52-/m1/s1.

What are the key properties of 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 895.32 g/mol, XLogP of 13.57, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-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]phenanthren-3-yl]oxy]-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 67320544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).