[2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate

C85H115NO18 — CID 157379258

About [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate

[2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate (PubChem CID 157379258) has the molecular formula C85H115NO18 and a molecular weight of 1438.84 g/mol. Its IUPAC name is [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
• PubChem CID: 157379258
• Molecular Formula: C85H115NO18
• Molecular Weight: 1438.84 g/mol
• Exact Mass: 1437.81
• IUPAC Name: [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
• SMILES: CCC1OC(OCCC2C(C)C(COC3OC(CC)C(C)C(C)C3OC(=O)c3ccccc3)OC(OCCCCCCCCC(=O)CCCCCCC(=O)N3C[C@H](O)C[C@H]3COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C2OC(C)=O)C(OC(=O)c2ccccc2)C(C)C1C
• InChI: InChI=1S/C85H115NO18/c1-11-73-56(3)58(5)77(103-80(91)62-32-22-19-23-33-62)82(100-73)96-51-49-72-60(7)75(55-97-83-78(59(6)57(4)74(12-2)101-83)104-81(92)63-34-24-20-25-35-63)102-84(79(72)99-61(8)87)95-50-31-18-14-13-15-28-38-68(88)39-29-16-17-30-40-76(90)86-53-69(89)52-67(86)54-98-85(64-36-26-21-27-37-64,65-41-45-70(93-9)46-42-65)66-43-47-71(94-10)48-44-66/h19-27,32-37,41-48,56-60,67,69,72-75,77-79,82-84,89H,11-18,28-31,38-40,49-55H2,1-10H3/t56?,57?,58?,59?,60?,67-,69+,72?,73?,74?,75?,77?,78?,79?,82?,83?,84?/m0/s1
• InChIKey: BSXIVQKBSQKYKF-CMUXYBDOSA-N
• XLogP: 15.23
• TPSA: 219.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.84
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate?

The IUPAC name of [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate (CID 157379258) is [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate.

What is the SMILES notation for [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate?

The canonical SMILES for [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate is CCC1OC(OCCC2C(C)C(COC3OC(CC)C(C)C(C)C3OC(=O)c3ccccc3)OC(OCCCCCCCCC(=O)CCCCCCC(=O)N3C[C@H](O)C[C@H]3COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)C2OC(C)=O)C(OC(=O)c2ccccc2)C(C)C1C.

What is the InChIKey of [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate?

The InChIKey is BSXIVQKBSQKYKF-CMUXYBDOSA-N. The full InChI is InChI=1S/C85H115NO18/c1-11-73-56(3)58(5)77(103-80(91)62-32-22-19-23-33-62)82(100-73)96-51-49-72-60(7)75(55-97-83-78(59(6)57(4)74(12-2)101-83)104-81(92)63-34-24-20-25-35-63)102-84(79(72)99-61(8)87)95-50-31-18-14-13-15-28-38-68(88)39-29-16-17-30-40-76(90)86-53-69(89)52-67(86)54-98-85(64-36-26-21-27-37-64,65-41-45-70(93-9)46-42-65)66-43-47-71(94-10)48-44-66/h19-27,32-37,41-48,56-60,67,69,72-75,77-79,82-84,89H,11-18,28-31,38-40,49-55H2,1-10H3/t56?,57?,58?,59?,60?,67-,69+,72?,73?,74?,75?,77?,78?,79?,82?,83?,84?/m0/s1.

What are the key properties of [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate?

[2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate has a molecular weight of 1438.84 g/mol, XLogP of 15.23, 39 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[5-acetyloxy-2-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-4-yl]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 157379258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).