[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

C64H98N5O10P — CID 139453853

IUPAC[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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(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)OCCCCCCCC)C(C)=C3CC
InChIInChI=1S/C64H98N5O10P/c1-11-14-16-18-20-21-22-23-24-25-26-27-29-31-59(71)76-41-48(42-78-80(73,74)77-36-34-69(9)10)79-60(72)33-32-50-44(5)53-38-54-45(6)61(47(8)75-35-30-28-19-17-15-12-2)57(66-54)40-52-43(4)49(13-3)56(65-52)39-55-46(7)62-58(70)37-51(63(50)67-53)64(62)68-55/h38-40,44,47-48,50,67,70H,11-37,41-42H2,1-10H3,(H,73,74)/b53-38-,56-39-,57-40-,63-51-
InChIKeyCIRRLRWTOAFIKT-VKPGWYJBSA-N
MW1128.49 g/mol
LogP14.84
Rot. Bonds37

About [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

[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 (PubChem CID 139453853) has the molecular formula C64H98N5O10P and a molecular weight of 1128.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139453853
Molecular FormulaC64H98N5O10P
Molecular Weight1128.49 g/mol
Exact Mass1127.71
IUPAC Name[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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(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)OCCCCCCCC)C(C)=C3CC
InChIInChI=1S/C64H98N5O10P/c1-11-14-16-18-20-21-22-23-24-25-26-27-29-31-59(71)76-41-48(42-78-80(73,74)77-36-34-69(9)10)79-60(72)33-32-50-44(5)53-38-54-45(6)61(47(8)75-35-30-28-19-17-15-12-2)57(66-54)40-52-43(4)49(13-3)56(65-52)39-55-46(7)62-58(70)37-51(63(50)67-53)64(62)68-55/h38-40,44,47-48,50,67,70H,11-37,41-42H2,1-10H3,(H,73,74)/b53-38-,56-39-,57-40-,63-51-
InChIKeyCIRRLRWTOAFIKT-VKPGWYJBSA-N
XLogP14.84
TPSA190.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.49
LogP ≤ 514.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
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
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
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-[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
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
octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-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]prop-2-enoate
CID 137271397
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 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-16-yl]-4-hydroxy-2-methylidenebutanoate
CID 136778066
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(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)OCCCCCCCC)C(C)=C3CC.
What is the InChIKey of [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?
The InChIKey is CIRRLRWTOAFIKT-VKPGWYJBSA-N. The full InChI is InChI=1S/C64H98N5O10P/c1-11-14-16-18-20-21-22-23-24-25-26-27-29-31-59(71)76-41-48(42-78-80(73,74)77-36-34-69(9)10)79-60(72)33-32-50-44(5)53-38-54-45(6)61(47(8)75-35-30-28-19-17-15-12-2)57(66-54)40-52-43(4)49(13-3)56(65-52)39-55-46(7)62-58(70)37-51(63(50)67-53)64(62)68-55/h38-40,44,47-48,50,67,70H,11-37,41-42H2,1-10H3,(H,73,74)/b53-38-,56-39-,57-40-,63-51-.
What are the key properties of [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?
[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 has a molecular weight of 1128.49 g/mol, XLogP of 14.84, 37 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139453853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).