(3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid

C43H57NO5 — CID 59602875

About (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid

(3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid (PubChem CID 59602875) has the molecular formula C43H57NO5 and a molecular weight of 667.93 g/mol. Its IUPAC name is (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid
• PubChem CID: 59602875
• Molecular Formula: C43H57NO5
• Molecular Weight: 667.93 g/mol
• Exact Mass: 667.42
• IUPAC Name: (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC=C(C)CCC=C(C)CCC(=O)OC(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H57NO5/c1-32(2)18-15-21-35(5)24-16-22-33(3)19-13-14-20-34(4)23-17-25-36(6)30-31-39(45)49-41(43(47)48)40(37-26-9-7-10-27-37)44-42(46)38-28-11-8-12-29-38/h7-12,18-20,24-29,40-41H,13-17,21-23,30-31H2,1-6H3,(H,44,46)(H,47,48)/b33-19+,34-20?,35-24+,36-25?/t40-,41?/m0/s1
• InChIKey: HFCCRDQPURGAFE-ZQXZCVDHSA-N
• XLogP: 10.81
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.93
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid?

The IUPAC name of (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid (CID 59602875) is (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid.

What is the SMILES notation for (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid?

The canonical SMILES for (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC=C(C)CCC=C(C)CCC(=O)OC(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid?

The InChIKey is HFCCRDQPURGAFE-ZQXZCVDHSA-N. The full InChI is InChI=1S/C43H57NO5/c1-32(2)18-15-21-35(5)24-16-22-33(3)19-13-14-20-34(4)23-17-25-36(6)30-31-39(45)49-41(43(47)48)40(37-26-9-7-10-27-37)44-42(46)38-28-11-8-12-29-38/h7-12,18-20,24-29,40-41H,13-17,21-23,30-31H2,1-6H3,(H,44,46)(H,47,48)/b33-19+,34-20?,35-24+,36-25?/t40-,41?/m0/s1.

What are the key properties of (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid?

(3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid has a molecular weight of 667.93 g/mol, XLogP of 10.81, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-benzamido-2-[(12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 59602875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).