benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate

C83H132N6O27 — CID 157293188

About benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate

benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate (PubChem CID 157293188) has the molecular formula C83H132N6O27 and a molecular weight of 1645.98 g/mol. Its IUPAC name is benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate
• PubChem CID: 157293188
• Molecular Formula: C83H132N6O27
• Molecular Weight: 1645.98 g/mol
• Exact Mass: 1644.91
• IUPAC Name: benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate
• SMILES: CC(=O)OCC1OC(OCCCCC(=O)CCCCNC(=O)CCC(CCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)(CCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O
• InChI: InChI=1S/C83H132N6O27/c1-53-56(4)80(114-67(50-107-59(7)90)77(53)111-62(10)93)104-46-21-17-30-66(96)29-16-20-41-84-72(99)35-38-83(89-75(102)33-24-34-76(103)110-49-65-27-14-13-15-28-65,39-36-73(100)87-44-25-42-85-70(97)31-18-22-47-105-81-57(5)54(2)78(112-63(11)94)68(115-81)51-108-60(8)91)40-37-74(101)88-45-26-43-86-71(98)32-19-23-48-106-82-58(6)55(3)79(113-64(12)95)69(116-82)52-109-61(9)92/h13-15,27-28,53-58,67-69,77-82H,16-26,29-52H2,1-12H3,(H,84,99)(H,85,97)(H,86,98)(H,87,100)(H,88,101)(H,89,102)
• InChIKey: GNWGIVLRSWGSLO-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 431.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1645.98
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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 benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate?

The IUPAC name of benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate (CID 157293188) is benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate.

What is the SMILES notation for benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate?

The canonical SMILES for benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate is CC(=O)OCC1OC(OCCCCC(=O)CCCCNC(=O)CCC(CCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)(CCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O.

What is the InChIKey of benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate?

The InChIKey is GNWGIVLRSWGSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H132N6O27/c1-53-56(4)80(114-67(50-107-59(7)90)77(53)111-62(10)93)104-46-21-17-30-66(96)29-16-20-41-84-72(99)35-38-83(89-75(102)33-24-34-76(103)110-49-65-27-14-13-15-28-65,39-36-73(100)87-44-25-42-85-70(97)31-18-22-47-105-81-57(5)54(2)78(112-63(11)94)68(115-81)51-108-60(8)91)40-37-74(101)88-45-26-43-86-71(98)32-19-23-48-106-82-58(6)55(3)79(113-64(12)95)69(116-82)52-109-61(9)92/h13-15,27-28,53-58,67-69,77-82H,16-26,29-52H2,1-12H3,(H,84,99)(H,85,97)(H,86,98)(H,87,100)(H,88,101)(H,89,102).

What are the key properties of benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate?

benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate has a molecular weight of 1645.98 g/mol, XLogP of 7.23, 56 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 157293188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).