[(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

C61H104NO9P — CID 123400374

About [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

[(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 123400374) has the molecular formula C61H104NO9P and a molecular weight of 1026.47 g/mol. Its IUPAC name is [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
• PubChem CID: 123400374
• Molecular Formula: C61H104NO9P
• Molecular Weight: 1026.47 g/mol
• Exact Mass: 1025.74
• IUPAC Name: [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C61H104NO9P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(64)68-51-56(71-60(65)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)52-70-72(66,67)69-49-48-62-58(63)50-54(4)41-38-40-53(3)45-46-57-55(5)42-39-47-61(57,6)7/h22-25,38,40-41,45-46,50,56H,8-21,26-37,39,42-44,47-49,51-52H2,1-7H3,(H,62,63)(H,66,67)/t56-/m1/s1
• InChIKey: FHEIBIAYAPKVOY-LXXIDKMWSA-N
• XLogP: 17.30
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.47
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The IUPAC name of [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 123400374) is [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The canonical SMILES for [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The InChIKey is FHEIBIAYAPKVOY-LXXIDKMWSA-N. The full InChI is InChI=1S/C61H104NO9P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(64)68-51-56(71-60(65)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)52-70-72(66,67)69-49-48-62-58(63)50-54(4)41-38-40-53(3)45-46-57-55(5)42-39-47-61(57,6)7/h22-25,38,40-41,45-46,50,56H,8-21,26-37,39,42-44,47-49,51-52H2,1-7H3,(H,62,63)(H,66,67)/t56-/m1/s1.

What are the key properties of [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

[(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 1026.47 g/mol, XLogP of 17.30, 45 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 123400374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).