[3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate

C54H77NO12S — CID 59439945

About [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate

[3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate (PubChem CID 59439945) has the molecular formula C54H77NO12S and a molecular weight of 964.27 g/mol. Its IUPAC name is [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
• PubChem CID: 59439945
• Molecular Formula: C54H77NO12S
• Molecular Weight: 964.27 g/mol
• Exact Mass: 963.52
• IUPAC Name: [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(CSC(C)=O)C(OC(=O)CCNC(=O)OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C54H77NO12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-48(58)61-39-46(57)40-64-53-52(63-37-44-29-22-18-23-30-44)51(62-36-43-27-20-17-21-28-43)50(47(66-53)41-68-42(2)56)67-49(59)34-35-55-54(60)65-38-45-31-24-19-25-32-45/h17-25,27-32,46-47,50-53,57H,3-16,26,33-41H2,1-2H3,(H,55,60)
• InChIKey: INKJFVJJEFGYCP-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 165.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.27
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate?

The IUPAC name of [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate (CID 59439945) is [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate.

What is the SMILES notation for [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate?

The canonical SMILES for [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(CSC(C)=O)C(OC(=O)CCNC(=O)OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate?

The InChIKey is INKJFVJJEFGYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H77NO12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-48(58)61-39-46(57)40-64-53-52(63-37-44-29-22-18-23-30-44)51(62-36-43-27-20-17-21-28-43)50(47(66-53)41-68-42(2)56)67-49(59)34-35-55-54(60)65-38-45-31-24-19-25-32-45/h17-25,27-32,46-47,50-53,57H,3-16,26,33-41H2,1-2H3,(H,55,60).

What are the key properties of [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate?

[3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate has a molecular weight of 964.27 g/mol, XLogP of 10.57, 35 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(acetylsulfanylmethyl)-3,4-bis(phenylmethoxy)-5-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate is sourced from PubChem (CID 59439945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).