(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate

C76H121F5N2O21S3 — CID 158318611

About (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate (PubChem CID 158318611) has the molecular formula C76H121F5N2O21S3 and a molecular weight of 1589.99 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 158318611
• Molecular Formula: C76H121F5N2O21S3
• Molecular Weight: 1589.99 g/mol
• Exact Mass: 1588.75
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(=O)OCC1OC(SCCCCCCCC(=O)CCOCC(CCCCCCCCCCCCSC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCCCCCSC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)C(C)C1OC(C)=O
• InChI: InChI=1S/C76H121F5N2O21S3/c1-47-49(3)73(102-58(43-97-52(6)85)70(47)99-54(8)87)105-39-27-21-16-17-23-30-56(89)33-37-95-45-76(83-61(91)31-29-32-62(92)104-72-66(80)64(78)63(77)65(79)67(72)81,35-24-18-14-12-10-11-13-15-20-26-41-107-75-51(5)68(93)69(94)57(42-84)101-75)46-96-38-34-60(90)82-36-25-19-22-28-40-106-74-50(4)48(2)71(100-55(9)88)59(103-74)44-98-53(7)86/h47-51,57-59,68-71,73-75,84,93-94H,10-46H2,1-9H3,(H,82,90)(H,83,91)
• InChIKey: ZMBHAEHXSCSLOU-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 313.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.99
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate (CID 158318611) is (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate is CC(=O)OCC1OC(SCCCCCCCC(=O)CCOCC(CCCCCCCCCCCCSC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCCCCCSC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)C(C)C1OC(C)=O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate?

The InChIKey is ZMBHAEHXSCSLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H121F5N2O21S3/c1-47-49(3)73(102-58(43-97-52(6)85)70(47)99-54(8)87)105-39-27-21-16-17-23-30-56(89)33-37-95-45-76(83-61(91)31-29-32-62(92)104-72-66(80)64(78)63(77)65(79)67(72)81,35-24-18-14-12-10-11-13-15-20-26-41-107-75-51(5)68(93)69(94)57(42-84)101-75)46-96-38-34-60(90)82-36-25-19-22-28-40-106-74-50(4)48(2)71(100-55(9)88)59(103-74)44-98-53(7)86/h47-51,57-59,68-71,73-75,84,93-94H,10-46H2,1-9H3,(H,82,90)(H,83,91).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate?

(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1589.99 g/mol, XLogP of 12.26, 54 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]-2-[[10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanyl-3-oxodecoxy]methyl]-14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]sulfanyltetradecan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 158318611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).