[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

C61H91N4O10P — CID 136928944

About [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

[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 (PubChem CID 136928944) has the molecular formula C61H91N4O10P and a molecular weight of 1071.39 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 136928944
• Molecular Formula: C61H91N4O10P
• Molecular Weight: 1071.39 g/mol
• Exact Mass: 1070.65
• IUPAC Name: [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
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC)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)OCCCCCC)C(C)=C3CC
• InChI: InChI=1S/C61H91N4O10P/c1-10-14-16-18-19-20-21-22-23-24-25-26-27-29-56(67)72-38-45(39-74-76(69,70)73-32-12-3)75-57(68)31-30-47-41(6)50-35-51-42(7)58(44(9)71-33-28-17-15-11-2)54(63-51)37-49-40(5)46(13-4)53(62-49)36-52-43(8)59-55(66)34-48(60(47)64-50)61(59)65-52/h35-37,41,44-45,47,64,66H,10-34,38-39H2,1-9H3,(H,69,70)/b50-35-,53-36-,54-37-,60-48-
• InChIKey: OAIPPDQWYXVMQK-HHSAXPQQSA-N
• XLogP: 14.90
• TPSA: 186.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.39
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC)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)OCCCCCC)C(C)=C3CC.

What is the InChIKey of [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?

The InChIKey is OAIPPDQWYXVMQK-HHSAXPQQSA-N. The full InChI is InChI=1S/C61H91N4O10P/c1-10-14-16-18-19-20-21-22-23-24-25-26-27-29-56(67)72-38-45(39-74-76(69,70)73-32-12-3)75-57(68)31-30-47-41(6)50-35-51-42(7)58(44(9)71-33-28-17-15-11-2)54(63-51)37-49-40(5)46(13-4)53(62-49)36-52-43(8)59-55(66)34-48(60(47)64-50)61(59)65-52/h35-37,41,44-45,47,64,66H,10-34,38-39H2,1-9H3,(H,69,70)/b50-35-,53-36-,54-37-,60-48-.

What are the key properties of [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?

[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 has a molecular weight of 1071.39 g/mol, XLogP of 14.90, 34 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 136928944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).