[6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate

C83H113N2O15P — CID 160740828

About [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate

[6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate (PubChem CID 160740828) has the molecular formula C83H113N2O15P and a molecular weight of 1409.79 g/mol. Its IUPAC name is [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
• PubChem CID: 160740828
• Molecular Formula: C83H113N2O15P
• Molecular Weight: 1409.79 g/mol
• Exact Mass: 1408.79
• IUPAC Name: [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
• SMILES: [C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)CCCCCCCCOC2OC(COC(=O)c3ccccc3)C(OC3OC(COC(=O)c4ccccc4)C(C)C(C)C3C)C(C)C2C)C1)C(C(C)C)C(C)C
• InChI: InChI=1S/C83H113N2O15P/c1-57(2)78(58(3)4)101(96-51-49-84-10)100-73-52-69(54-95-83(66-36-26-21-27-37-66,67-41-45-71(90-11)46-42-67)68-43-47-72(91-12)48-44-68)85(53-73)76(87)40-30-17-16-29-39-70(86)38-28-15-13-14-18-31-50-92-81-63(9)61(7)77(75(98-81)56-94-80(89)65-34-24-20-25-35-65)99-82-62(8)59(5)60(6)74(97-82)55-93-79(88)64-32-22-19-23-33-64/h19-27,32-37,41-48,57-63,69,73-75,77-78,81-82H,13-18,28-31,38-40,49-56H2,1-9,11-12H3/t59?,60?,61?,62?,63?,69-,73+,74?,75?,77?,81?,82?,101?/m0/s1
• InChIKey: QLBXPJBGQUDKRQ-RNWVTJFUSA-N
• XLogP: 17.31
• TPSA: 177.41 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.79
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The IUPAC name of [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate (CID 160740828) is [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The canonical SMILES for [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate is [C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)CCCCCCCCOC2OC(COC(=O)c3ccccc3)C(OC3OC(COC(=O)c4ccccc4)C(C)C(C)C3C)C(C)C2C)C1)C(C(C)C)C(C)C.

What is the InChIKey of [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The InChIKey is QLBXPJBGQUDKRQ-RNWVTJFUSA-N. The full InChI is InChI=1S/C83H113N2O15P/c1-57(2)78(58(3)4)101(96-51-49-84-10)100-73-52-69(54-95-83(66-36-26-21-27-37-66,67-41-45-71(90-11)46-42-67)68-43-47-72(91-12)48-44-68)85(53-73)76(87)40-30-17-16-29-39-70(86)38-28-15-13-14-18-31-50-92-81-63(9)61(7)77(75(98-81)56-94-80(89)65-34-24-20-25-35-65)99-82-62(8)59(5)60(6)74(97-82)55-93-79(88)64-32-22-19-23-33-64/h19-27,32-37,41-48,57-63,69,73-75,77-78,81-82H,13-18,28-31,38-40,49-56H2,1-9,11-12H3/t59?,60?,61?,62?,63?,69-,73+,74?,75?,77?,81?,82?,101?/m0/s1.

What are the key properties of [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate?

[6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate has a molecular weight of 1409.79 g/mol, XLogP of 17.31, 41 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 160740828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).