[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

C88H117NO20 — CID 158374445

About [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate

[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (PubChem CID 158374445) has the molecular formula C88H117NO20 and a molecular weight of 1508.89 g/mol. Its IUPAC name is [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
• PubChem CID: 158374445
• Molecular Formula: C88H117NO20
• Molecular Weight: 1508.89 g/mol
• Exact Mass: 1507.82
• IUPAC Name: [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCCC(=O)CCCCCCCCOC2OC(COC3OC(COC(=O)c4ccccc4)C(C)C(C)C3C)C(C)C(OC3OC(COC(=O)c4ccccc4)C(C)C(C)C3C)C2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C88H117NO20/c1-57(90)40-49-80(94)105-75-51-71(53-103-88(68-35-25-20-26-36-68,69-41-45-73(97-10)46-42-69)70-43-47-74(98-11)48-44-70)89(52-75)79(93)39-29-16-15-28-38-72(92)37-27-14-12-13-17-30-50-99-87-82(104-65(9)91)81(109-86-63(7)59(3)61(5)77(107-86)55-101-84(96)67-33-23-19-24-34-67)64(8)78(108-87)56-102-85-62(6)58(2)60(4)76(106-85)54-100-83(95)66-31-21-18-22-32-66/h18-26,31-36,41-48,58-64,71,75-78,81-82,85-87H,12-17,27-30,37-40,49-56H2,1-11H3/t58?,59?,60?,61?,62?,63?,64?,71-,75+,76?,77?,78?,81?,82?,85?,86?,87?/m0/s1
• InChIKey: OBVSBPXAQHGADV-BQLSRRSNSA-N
• XLogP: 15.23
• TPSA: 242.72 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.89
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The IUPAC name of [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate (CID 158374445) is [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The canonical SMILES for [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(C)=O)CN2C(=O)CCCCCCC(=O)CCCCCCCCOC2OC(COC3OC(COC(=O)c4ccccc4)C(C)C(C)C3C)C(C)C(OC3OC(COC(=O)c4ccccc4)C(C)C(C)C3C)C2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?

The InChIKey is OBVSBPXAQHGADV-BQLSRRSNSA-N. The full InChI is InChI=1S/C88H117NO20/c1-57(90)40-49-80(94)105-75-51-71(53-103-88(68-35-25-20-26-36-68,69-41-45-73(97-10)46-42-69)70-43-47-74(98-11)48-44-70)89(52-75)79(93)39-29-16-15-28-38-72(92)37-27-14-12-13-17-30-50-99-87-82(104-65(9)91)81(109-86-63(7)59(3)61(5)77(107-86)55-101-84(96)67-33-23-19-24-34-67)64(8)78(108-87)56-102-85-62(6)58(2)60(4)76(106-85)54-100-83(95)66-31-21-18-22-32-66/h18-26,31-36,41-48,58-64,71,75-78,81-82,85-87H,12-17,27-30,37-40,49-56H2,1-11H3/t58?,59?,60?,61?,62?,63?,64?,71-,75+,76?,77?,78?,81?,82?,85?,86?,87?/m0/s1.

What are the key properties of [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate?

[6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate has a molecular weight of 1508.89 g/mol, XLogP of 15.23, 41 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-acetyloxy-4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 158374445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).