2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C56H83N5O9P+ — CID 163235722

IUPAC2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)C1C)C(C)=C4C)C(C)=C3CC
InChIInChI=1S/C56H82N5O9P/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-52(63)67-34-41(35-69-71(65,66)68-29-28-61(8,9)10)70-53(64)27-26-43-39(6)48-32-46-37(4)36(3)45(57-46)31-47-38(5)42(12-2)50(58-47)33-49-40(7)54-51(62)30-44(55(43)59-48)56(54)60-49/h31-33,39,41,43H,11-30,34-35H2,1-10H3,(H2-,57,58,59,60,62,65,66)/p+1
InChIKeyFZXPDQSVDCUYBT-UHFFFAOYSA-O
MW1001.28 g/mol
LogP12.23
Rot. Bonds28

About 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 163235722) has the molecular formula C56H83N5O9P+ and a molecular weight of 1001.28 g/mol. Its IUPAC name is 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID163235722
Molecular FormulaC56H83N5O9P+
Molecular Weight1001.28 g/mol
Exact Mass1000.59
IUPAC Name2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)C1C)C(C)=C4C)C(C)=C3CC
InChIInChI=1S/C56H82N5O9P/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-52(63)67-34-41(35-69-71(65,66)68-29-28-61(8,9)10)70-53(64)27-26-43-39(6)48-32-46-37(4)36(3)45(57-46)31-47-38(5)42(12-2)50(58-47)33-49-40(7)54-51(62)30-44(55(43)59-48)56(54)60-49/h31-33,39,41,43H,11-30,34-35H2,1-10H3,(H2-,57,58,59,60,62,65,66)/p+1
InChIKeyFZXPDQSVDCUYBT-UHFFFAOYSA-O
XLogP12.23
TPSA177.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.28
LogP ≤ 512.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[2-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137258455
[2-[3-[11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]-3-[hydroxy(propoxy)phosphoryl]oxypropyl] hexadecanoate
CID 136928944
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[3-[11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-octoxyethyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoyloxy]propyl] hexadecanoate
CID 139453853
[3-[2-[6-[3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 136791505
3-[(21S,22S)-11-ethyl-16-[(1S)-1-hexoxyethyl]-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 135565955
3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 171121315
methyl 3-[(21S,22S)-16-[(dimethylamino)methyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 136753073
4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)-N-(6-hydroxyhexyl)butanamide
CID 148660362
2-[(2-decanoyloxy-3-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384203
2-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5312989
2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313810
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 163235722) is 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)C1C)C(C)=C4C)C(C)=C3CC.
What is the InChIKey of 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is FZXPDQSVDCUYBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H82N5O9P/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-52(63)67-34-41(35-69-71(65,66)68-29-28-61(8,9)10)70-53(64)27-26-43-39(6)48-32-46-37(4)36(3)45(57-46)31-47-38(5)42(12-2)50(58-47)33-49-40(7)54-51(62)30-44(55(43)59-48)56(54)60-49/h31-33,39,41,43H,11-30,34-35H2,1-10H3,(H2-,57,58,59,60,62,65,66)/p+1.
What are the key properties of 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1001.28 g/mol, XLogP of 12.23, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 163235722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).