[(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate

C43H61NO8S — CID 11193512

About [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate

[(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate (PubChem CID 11193512) has the molecular formula C43H61NO8S and a molecular weight of 752.03 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate
• PubChem CID: 11193512
• Molecular Formula: C43H61NO8S
• Molecular Weight: 752.03 g/mol
• Exact Mass: 751.41
• IUPAC Name: [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate
• SMILES: C=CCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O
• InChI: InChI=1S/C43H61NO8S/c1-6-7-8-9-10-11-12-13-23-30-38(44-42(45)51-43(2,3)4)40(49-32-36-26-19-15-20-27-36)41(50-33-37-28-21-16-22-29-37)39(52-53(5,46)47)34-48-31-35-24-17-14-18-25-35/h6,14-22,24-29,38-41H,1,7-13,23,30-34H2,2-5H3,(H,44,45)/t38-,39+,40-,41-/m1/s1
• InChIKey: USCVCBQAMVNVEO-LLIMXKFASA-N
• XLogP: 9.31
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.03
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate?

The IUPAC name of [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate (CID 11193512) is [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate?

The canonical SMILES for [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate is C=CCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OS(C)(=O)=O.

What is the InChIKey of [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate?

The InChIKey is USCVCBQAMVNVEO-LLIMXKFASA-N. The full InChI is InChI=1S/C43H61NO8S/c1-6-7-8-9-10-11-12-13-23-30-38(44-42(45)51-43(2,3)4)40(49-32-36-26-19-15-20-27-36)41(50-33-37-28-21-16-22-29-37)39(52-53(5,46)47)34-48-31-35-24-17-14-18-25-35/h6,14-22,24-29,38-41H,1,7-13,23,30-34H2,2-5H3,(H,44,45)/t38-,39+,40-,41-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate?

[(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate has a molecular weight of 752.03 g/mol, XLogP of 9.31, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate is sourced from PubChem (CID 11193512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).