[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

C76H117N6O11P — CID 136791505

IUPAC[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
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCCCCCC(=O)NCCOP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C4=N3)C(CC)=C1C
InChIInChI=1S/C76H117N6O11P/c1-9-13-15-17-19-21-23-25-27-29-31-33-37-41-72(86)90-52-58(93-73(87)42-38-34-32-30-28-26-24-22-20-18-16-14-10-2)53-92-94(88,89)91-47-46-78-70(84)40-36-35-39-45-77-71(85)44-43-61-56(7)65-49-63-54(5)59(11-3)67(79-63)50-64-55(6)60(12-4)68(80-64)51-66-57(8)74-69(83)48-62(75(61)81-65)76(74)82-66/h11,49-51,56,58,61,81,83H,3,9-10,12-48,52-53H2,1-2,4-8H3,(H,77,85)(H,78,84)(H,88,89)/b65-49-,67-50-,68-51-,75-62-/t56-,58?,61-/m0/s1
InChIKeyYKVPWLPFBRUHBW-BEASKNCJSA-N
MW1321.78 g/mol
LogP17.97
Rot. Bonds49

About [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

[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 (PubChem CID 136791505) has the molecular formula C76H117N6O11P and a molecular weight of 1321.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID136791505
Molecular FormulaC76H117N6O11P
Molecular Weight1321.78 g/mol
Exact Mass1320.85
IUPAC Name[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
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCCCCCC(=O)NCCOP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C4=N3)C(CC)=C1C
InChIInChI=1S/C76H117N6O11P/c1-9-13-15-17-19-21-23-25-27-29-31-33-37-41-72(86)90-52-58(93-73(87)42-38-34-32-30-28-26-24-22-20-18-16-14-10-2)53-92-94(88,89)91-47-46-78-70(84)40-36-35-39-45-77-71(85)44-43-61-56(7)65-49-63-54(5)59(11-3)67(79-63)50-64-55(6)60(12-4)68(80-64)51-66-57(8)74-69(83)48-62(75(61)81-65)76(74)82-66/h11,49-51,56,58,61,81,83H,3,9-10,12-48,52-53H2,1-2,4-8H3,(H,77,85)(H,78,84)(H,88,89)/b65-49-,67-50-,68-51-,75-62-/t56-,58?,61-/m0/s1
InChIKeyYKVPWLPFBRUHBW-BEASKNCJSA-N
XLogP17.97
TPSA235.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.78
LogP ≤ 517.97
H-Bond Donors ≤ 55
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-[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 with MolForge

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Related Compounds

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-[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-[(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-[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
2-amino-3-[[2-[[3-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylcarbamoyl]-7-[3-(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]-2-oxoheptyl]amino]-2-oxoethyl]amino]-3-oxopropane-1-thiolate;gold(1+);methane
CID 160705423
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
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1,3-oxazol-5-yl)-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 136862852
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 99647627

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCCCCCC(=O)NCCOP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C4=N3)C(CC)=C1C.
What is the InChIKey of [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?
The InChIKey is YKVPWLPFBRUHBW-BEASKNCJSA-N. The full InChI is InChI=1S/C76H117N6O11P/c1-9-13-15-17-19-21-23-25-27-29-31-33-37-41-72(86)90-52-58(93-73(87)42-38-34-32-30-28-26-24-22-20-18-16-14-10-2)53-92-94(88,89)91-47-46-78-70(84)40-36-35-39-45-77-71(85)44-43-61-56(7)65-49-63-54(5)59(11-3)67(79-63)50-64-55(6)60(12-4)68(80-64)51-66-57(8)74-69(83)48-62(75(61)81-65)76(74)82-66/h11,49-51,56,58,61,81,83H,3,9-10,12-48,52-53H2,1-2,4-8H3,(H,77,85)(H,78,84)(H,88,89)/b65-49-,67-50-,68-51-,75-62-/t56-,58?,61-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1321.78 g/mol, XLogP of 17.97, 49 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 136791505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).