[6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C79H131N7O25 — CID 170238525

About [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 170238525) has the molecular formula C79H131N7O25 and a molecular weight of 1578.94 g/mol. Its IUPAC name is [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 170238525
• Molecular Formula: C79H131N7O25
• Molecular Weight: 1578.94 g/mol
• Exact Mass: 1577.92
• IUPAC Name: [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2OC(C)=O)NC(=O)OCc2ccccc2)C(C)C(C)C1C
• InChI: InChI=1S/C79H131N7O25/c1-52-54(3)65(46-104-60(9)87)109-75(58(52)7)101-39-19-16-27-68(91)80-33-22-36-83-71(94)30-42-98-49-79(86-78(97)107-45-64-25-14-13-15-26-64,50-99-43-31-72(95)84-37-23-34-81-69(92)28-17-20-40-102-76-59(8)53(2)55(4)66(110-76)47-105-61(10)88)51-100-44-32-73(96)85-38-24-35-82-70(93)29-18-21-41-103-77-74(108-63(12)90)57(6)56(5)67(111-77)48-106-62(11)89/h13-15,25-26,52-59,65-67,74-77H,16-24,27-51H2,1-12H3,(H,80,91)(H,81,92)(H,82,93)(H,83,94)(H,84,95)(H,85,96)(H,86,97)
• InChIKey: ZHAGNMRPHSUWCR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 401.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 55
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1578.94
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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 [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 170238525) is [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(C)C(C)C2OC(C)=O)NC(=O)OCc2ccccc2)C(C)C(C)C1C.

What is the InChIKey of [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is ZHAGNMRPHSUWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H131N7O25/c1-52-54(3)65(46-104-60(9)87)109-75(58(52)7)101-39-19-16-27-68(91)80-33-22-36-83-71(94)30-42-98-49-79(86-78(97)107-45-64-25-14-13-15-26-64,50-99-43-31-72(95)84-37-23-34-81-69(92)28-17-20-40-102-76-59(8)53(2)55(4)66(110-76)47-105-61(10)88)51-100-44-32-73(96)85-38-24-35-82-70(93)29-18-21-41-103-77-74(108-63(12)90)57(6)56(5)67(111-77)48-106-62(11)89/h13-15,25-26,52-59,65-67,74-77H,16-24,27-51H2,1-12H3,(H,80,91)(H,81,92)(H,82,93)(H,83,94)(H,84,95)(H,85,96)(H,86,97).

What are the key properties of [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 1578.94 g/mol, XLogP of 6.18, 55 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[3-[3-[2-[[3-[3-[5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-(phenylmethoxycarbonylamino)propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 170238525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).