(2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide

C63H99N3O8 — CID 159313652

About (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide

(2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide (PubChem CID 159313652) has the molecular formula C63H99N3O8 and a molecular weight of 1026.50 g/mol. Its IUPAC name is (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide.

Molecular Properties

• Compound Name: (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide
• PubChem CID: 159313652
• Molecular Formula: C63H99N3O8
• Molecular Weight: 1026.50 g/mol
• Exact Mass: 1025.74
• IUPAC Name: (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide
• SMILES: CCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)CC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C63H99N3O8/c1-12-38-71-41-32-59(68)64-36-19-39-72-42-44-74-45-43-73-40-20-37-66-61(70)55(48-56(67)46-51(4)23-15-21-49(2)28-30-57-53(6)25-17-33-62(57,8)9)27-13-14-35-65-60(69)47-52(5)24-16-22-50(3)29-31-58-54(7)26-18-34-63(58,10)11/h15-16,21-24,28-31,46-47,55H,12-14,17-20,25-27,32-45,48H2,1-11H3,(H,64,68)(H,65,69)(H,66,70)/b23-15+,24-16+,30-28+,31-29+,49-21+,50-22+,51-46+,52-47+/t55-/m1/s1
• InChIKey: NEBGWNBRWSRKPP-NHUQNGHFSA-N
• XLogP: 12.79
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.50
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide?

The IUPAC name of (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide (CID 159313652) is (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide.

What is the SMILES notation for (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide?

The canonical SMILES for (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide is CCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)CC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide?

The InChIKey is NEBGWNBRWSRKPP-NHUQNGHFSA-N. The full InChI is InChI=1S/C63H99N3O8/c1-12-38-71-41-32-59(68)64-36-19-39-72-42-44-74-45-43-73-40-20-37-66-61(70)55(48-56(67)46-51(4)23-15-21-49(2)28-30-57-53(6)25-17-33-62(57,8)9)27-13-14-35-65-60(69)47-52(5)24-16-22-50(3)29-31-58-54(7)26-18-34-63(58,10)11/h15-16,21-24,28-31,46-47,55H,12-14,17-20,25-27,32-45,48H2,1-11H3,(H,64,68)(H,65,69)(H,66,70)/b23-15+,24-16+,30-28+,31-29+,49-21+,50-22+,51-46+,52-47+/t55-/m1/s1.

What are the key properties of (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide?

(2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide has a molecular weight of 1026.50 g/mol, XLogP of 12.79, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5E,7E,9E,11E)-2-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]butyl]-6,10-dimethyl-4-oxo-N-[3-[2-[2-[3-(3-propoxypropanoylamino)propoxy]ethoxy]ethoxy]propyl]-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide is sourced from PubChem (CID 159313652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).