[(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate

C42H79NO8S — CID 56851450

About [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate (PubChem CID 56851450) has the molecular formula C42H79NO8S and a molecular weight of 758.16 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate
• PubChem CID: 56851450
• Molecular Formula: C42H79NO8S
• Molecular Weight: 758.16 g/mol
• Exact Mass: 757.55
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCC(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H79NO8S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(46)50-35-37(36-52-33-32-39(45)43-38(34-44)42(48)49-3)51-41(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,44H,4-36H2,1-3H3,(H,43,45)/t37-,38+/m1/s1
• InChIKey: UUINSZUMEMLJHU-AMAPPZPBSA-N
• XLogP: 10.18
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.16
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate (CID 56851450) is [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCC(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate?

The InChIKey is UUINSZUMEMLJHU-AMAPPZPBSA-N. The full InChI is InChI=1S/C42H79NO8S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(46)50-35-37(36-52-33-32-39(45)43-38(34-44)42(48)49-3)51-41(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,44H,4-36H2,1-3H3,(H,43,45)/t37-,38+/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate?

[(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate has a molecular weight of 758.16 g/mol, XLogP of 10.18, 39 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] hexadecanoate is sourced from PubChem (CID 56851450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).