(2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide

C67H107N3O11 — CID 159313653

About (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide

(2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide (PubChem CID 159313653) has the molecular formula C67H107N3O11 and a molecular weight of 1130.60 g/mol. Its IUPAC name is (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide.

Molecular Properties

• Compound Name: (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide
• PubChem CID: 159313653
• Molecular Formula: C67H107N3O11
• Molecular Weight: 1130.60 g/mol
• Exact Mass: 1129.79
• IUPAC Name: (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide
• SMILES: COCCOCCOCCOCCC(=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/C67H107N3O11/c1-53(27-29-61-57(5)24-16-32-66(61,7)8)20-14-22-55(3)50-60(71)52-59(26-12-13-34-69-64(73)51-56(4)23-15-21-54(2)28-30-62-58(6)25-17-33-67(62,9)10)65(74)70-36-19-38-77-43-46-80-45-42-76-37-18-35-68-63(72)31-39-78-44-47-81-49-48-79-41-40-75-11/h14-15,20-23,27-30,50-51,59H,12-13,16-19,24-26,31-49,52H2,1-11H3,(H,68,72)(H,69,73)(H,70,74)/b22-14+,23-15+,29-27+,30-28+,53-20+,54-21+,55-50+,56-51+/t59-/m0/s1
• InChIKey: UVMLZDAATUDGDE-BKTUBJOTSA-N
• XLogP: 12.06
• TPSA: 168.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.60
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide?

The IUPAC name of (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide (CID 159313653) is (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide.

What is the SMILES notation for (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide?

The canonical SMILES for (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide is COCCOCCOCCOCCC(=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 (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide?

The InChIKey is UVMLZDAATUDGDE-BKTUBJOTSA-N. The full InChI is InChI=1S/C67H107N3O11/c1-53(27-29-61-57(5)24-16-32-66(61,7)8)20-14-22-55(3)50-60(71)52-59(26-12-13-34-69-64(73)51-56(4)23-15-21-54(2)28-30-62-58(6)25-17-33-67(62,9)10)65(74)70-36-19-38-77-43-46-80-45-42-76-37-18-35-68-63(72)31-39-78-44-47-81-49-48-79-41-40-75-11/h14-15,20-23,27-30,50-51,59H,12-13,16-19,24-26,31-49,52H2,1-11H3,(H,68,72)(H,69,73)(H,70,74)/b22-14+,23-15+,29-27+,30-28+,53-20+,54-21+,55-50+,56-51+/t59-/m0/s1.

What are the key properties of (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide?

(2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide has a molecular weight of 1130.60 g/mol, XLogP of 12.06, 44 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,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]-N-[3-[2-[2-[3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-6,10-dimethyl-4-oxo-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraenamide is sourced from PubChem (CID 159313653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).