[(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C55H101N2O9P — CID 25224062

About [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 25224062) has the molecular formula C55H101N2O9P and a molecular weight of 965.39 g/mol. Its IUPAC name is [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 25224062
• Molecular Formula: C55H101N2O9P
• Molecular Weight: 965.39 g/mol
• Exact Mass: 964.72
• IUPAC Name: [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)O[C@@H](COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C55H101N2O9P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37-56-52(58)65-47(42-64-67(60,61)63-39-38-57(7,8)9)41-62-53(59)66-46-33-35-54(5)45(40-46)29-30-48-50-32-31-49(44(4)28-26-27-43(2)3)55(50,6)36-34-51(48)54/h29,43-44,46-51H,10-28,30-42H2,1-9H3,(H-,56,58,60,61)/t44-,46+,47+,48+,49-,50+,51+,54+,55-/m1/s1
• InChIKey: GRPKKFMWLISSTK-CNMMAMJGSA-N
• XLogP: 14.11
• TPSA: 132.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.39
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	1
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 [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 25224062) is [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCNC(=O)O[C@@H](COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is GRPKKFMWLISSTK-CNMMAMJGSA-N. The full InChI is InChI=1S/C55H101N2O9P/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37-56-52(58)65-47(42-64-67(60,61)63-39-38-57(7,8)9)41-62-53(59)66-46-33-35-54(5)45(40-46)29-30-48-50-32-31-49(44(4)28-26-27-43(2)3)55(50,6)36-34-51(48)54/h29,43-44,46-51H,10-28,30-42H2,1-9H3,(H-,56,58,60,61)/t44-,46+,47+,48+,49-,50+,51+,54+,55-/m1/s1.

What are the key properties of [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 965.39 g/mol, XLogP of 14.11, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(3S,8S,9S,10R,13R,14S,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]oxycarbonyloxy]-2-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 25224062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).