(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

C40H67NO5S2 — CID 157450313

About (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 157450313) has the molecular formula C40H67NO5S2 and a molecular weight of 706.11 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 157450313
• Molecular Formula: C40H67NO5S2
• Molecular Weight: 706.11 g/mol
• Exact Mass: 705.45
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](OC)C(C)(C)COC(C)(C)C
• InChI: InChI=1S/C40H67NO5S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-37(44)41-31-33-48-47-32-26-28-35(42)27-25-29-36(43)38(45-7)40(5,6)34-46-39(2,3)4/h9-10,12-13,15-16,18-19,21-22,38H,8,11,14,17,20,23-34H2,1-7H3,(H,41,44)/b10-9-,13-12-,16-15-,19-18-,22-21-/t38-/m0/s1
• InChIKey: ZTZTYOALRZNOKY-UAVOQTTASA-N
• XLogP: 10.35
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.11
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 157450313) is (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](OC)C(C)(C)COC(C)(C)C.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is ZTZTYOALRZNOKY-UAVOQTTASA-N. The full InChI is InChI=1S/C40H67NO5S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-37(44)41-31-33-48-47-32-26-28-35(42)27-25-29-36(43)38(45-7)40(5,6)34-46-39(2,3)4/h9-10,12-13,15-16,18-19,21-22,38H,8,11,14,17,20,23-34H2,1-7H3,(H,41,44)/b10-9-,13-12-,16-15-,19-18-,22-21-/t38-/m0/s1.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 706.11 g/mol, XLogP of 10.35, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 157450313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).