(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid

C58H107NO7S — CID 56633677

About (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid

(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid (PubChem CID 56633677) has the molecular formula C58H107NO7S and a molecular weight of 962.56 g/mol. Its IUPAC name is (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
• PubChem CID: 56633677
• Molecular Formula: C58H107NO7S
• Molecular Weight: 962.56 g/mol
• Exact Mass: 961.78
• IUPAC Name: (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C58H107NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)65-50-53(66-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-67-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,53-54H,4-24,29-52H2,1-3H3,(H,59,60)(H,63,64)/t53-,54+/m1/s1
• InChIKey: JWIOBJHPEPDXIC-CIEWLVHQSA-N
• XLogP: 17.30
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.56
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?

The IUPAC name of (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid (CID 56633677) is (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?

The canonical SMILES for (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?

The InChIKey is JWIOBJHPEPDXIC-CIEWLVHQSA-N. The full InChI is InChI=1S/C58H107NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)65-50-53(66-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-67-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,53-54H,4-24,29-52H2,1-3H3,(H,59,60)(H,63,64)/t53-,54+/m1/s1.

What are the key properties of (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?

(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid has a molecular weight of 962.56 g/mol, XLogP of 17.30, 53 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 56633677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).