[2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate

C54H103NO7S — CID 22880400

About [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate

[2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate (PubChem CID 22880400) has the molecular formula C54H103NO7S and a molecular weight of 910.48 g/mol. Its IUPAC name is [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate.

Molecular Properties

• Compound Name: [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate
• PubChem CID: 22880400
• Molecular Formula: C54H103NO7S
• Molecular Weight: 910.48 g/mol
• Exact Mass: 909.75
• IUPAC Name: [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC(C)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C54H103NO7S/c1-8-11-14-17-20-23-25-27-29-32-34-37-40-43-49(56)55-48(52(59)62-53(4,5)6)46-63-54(7,61-51(58)45-42-39-36-31-22-19-16-13-10-3)47-60-50(57)44-41-38-35-33-30-28-26-24-21-18-15-12-9-2/h48H,8-47H2,1-7H3,(H,55,56)/t48-,54?/m0/s1
• InChIKey: NBPDOWBCLZFNGF-WCCKJWAYSA-N
• XLogP: 16.23
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.48
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate?

The IUPAC name of [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate (CID 22880400) is [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate.

What is the SMILES notation for [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate?

The canonical SMILES for [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC(C)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)OC(C)(C)C.

What is the InChIKey of [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate?

The InChIKey is NBPDOWBCLZFNGF-WCCKJWAYSA-N. The full InChI is InChI=1S/C54H103NO7S/c1-8-11-14-17-20-23-25-27-29-32-34-37-40-43-49(56)55-48(52(59)62-53(4,5)6)46-63-54(7,61-51(58)45-42-39-36-31-22-19-16-13-10-3)47-60-50(57)44-41-38-35-33-30-28-26-24-21-18-15-12-9-2/h48H,8-47H2,1-7H3,(H,55,56)/t48-,54?/m0/s1.

What are the key properties of [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate?

[2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate has a molecular weight of 910.48 g/mol, XLogP of 16.23, 46 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-dodecanoyloxy-2-[(2R)-2-(hexadecanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate is sourced from PubChem (CID 22880400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).