[2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate

C68H101NO17 — CID 159059335

About [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate

[2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate (PubChem CID 159059335) has the molecular formula C68H101NO17 and a molecular weight of 1204.55 g/mol. Its IUPAC name is [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
• PubChem CID: 159059335
• Molecular Formula: C68H101NO17
• Molecular Weight: 1204.55 g/mol
• Exact Mass: 1203.71
• IUPAC Name: [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
• SMILES: CCC1OC(OCC2OC(OCCCCCCCCC(=O)CCCCCCC(=O)N3C[C@H](OC(=O)CCC(C)=O)C[C@H]3CC)C(OC(C)=O)C(OC3OC(CC)C(C)C(C)C3OC(=O)c3ccccc3)C2C)C(OC(=O)c2ccccc2)C(C)C1C
• InChI: InChI=1S/C68H101NO17/c1-11-52-40-54(80-59(74)38-37-43(4)70)41-69(52)58(73)36-28-18-17-27-35-53(72)34-26-16-14-15-19-29-39-77-67-63(79-49(10)71)60(86-68-62(47(8)45(6)56(13-3)82-68)85-65(76)51-32-24-21-25-33-51)48(9)57(83-67)42-78-66-61(46(7)44(5)55(12-2)81-66)84-64(75)50-30-22-20-23-31-50/h20-25,30-33,44-48,52,54-57,60-63,66-68H,11-19,26-29,34-42H2,1-10H3/t44?,45?,46?,47?,48?,52-,54-,55?,56?,57?,60?,61?,62?,63?,66?,67?,68?/m1/s1
• InChIKey: JYGLSNGDENWQFT-HMMHDZNVSA-N
• XLogP: 11.90
• TPSA: 215.03 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.55
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate?

The IUPAC name of [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate (CID 159059335) is [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate.

What is the SMILES notation for [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate?

The canonical SMILES for [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate is CCC1OC(OCC2OC(OCCCCCCCCC(=O)CCCCCCC(=O)N3C[C@H](OC(=O)CCC(C)=O)C[C@H]3CC)C(OC(C)=O)C(OC3OC(CC)C(C)C(C)C3OC(=O)c3ccccc3)C2C)C(OC(=O)c2ccccc2)C(C)C1C.

What is the InChIKey of [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate?

The InChIKey is JYGLSNGDENWQFT-HMMHDZNVSA-N. The full InChI is InChI=1S/C68H101NO17/c1-11-52-40-54(80-59(74)38-37-43(4)70)41-69(52)58(73)36-28-18-17-27-35-53(72)34-26-16-14-15-19-29-39-77-67-63(79-49(10)71)60(86-68-62(47(8)45(6)56(13-3)82-68)85-65(76)51-32-24-21-25-33-51)48(9)57(83-67)42-78-66-61(46(7)44(5)55(12-2)81-66)84-64(75)50-30-22-20-23-31-50/h20-25,30-33,44-48,52,54-57,60-63,66-68H,11-19,26-29,34-42H2,1-10H3/t44?,45?,46?,47?,48?,52-,54-,55?,56?,57?,60?,61?,62?,63?,66?,67?,68?/m1/s1.

What are the key properties of [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate?

[2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate has a molecular weight of 1204.55 g/mol, XLogP of 11.90, 34 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-acetyloxy-4-(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxy-6-[16-[(2R,4R)-2-ethyl-4-(4-oxopentanoyloxy)pyrrolidin-1-yl]-9,16-dioxohexadecoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 159059335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).