benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate

C85H135N5O26S3 — CID 157118156

About benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate

benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate (PubChem CID 157118156) has the molecular formula C85H135N5O26S3 and a molecular weight of 1739.22 g/mol. Its IUPAC name is benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 157118156
• Molecular Formula: C85H135N5O26S3
• Molecular Weight: 1739.22 g/mol
• Exact Mass: 1737.86
• IUPAC Name: benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(=O)NC1C(SCCCCCCCC(=O)CCOCC(COCCC(=O)CCCCCCCSC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)(COCCC(=O)NCCCCCCSC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCC(=O)OCc2ccccc2)CC(COC(C)=O)C(OC(C)=O)C1C
• InChI: InChI=1S/C85H135N5O26S3/c1-55-77(87-58(4)91)73(47-68(49-108-61(7)94)80(55)112-64(10)97)117-44-27-18-13-15-24-33-69(100)37-41-105-52-85(90-75(103)35-30-36-76(104)111-48-67-31-22-21-23-32-67,53-106-42-38-70(101)34-25-16-14-19-28-45-118-83-78(88-59(5)92)56(2)81(113-65(11)98)71(115-83)50-109-62(8)95)54-107-43-39-74(102)86-40-26-17-20-29-46-119-84-79(89-60(6)93)57(3)82(114-66(12)99)72(116-84)51-110-63(9)96/h21-23,31-32,55-57,68,71-73,77-84H,13-20,24-30,33-54H2,1-12H3,(H,86,102)(H,87,91)(H,88,92)(H,89,93)(H,90,103)
• InChIKey: WZGVUZSFCAYXFZ-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 409.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 60
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.22
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

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-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate (CID 157118156) is benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate is CC(=O)NC1C(SCCCCCCCC(=O)CCOCC(COCCC(=O)CCCCCCCSC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)(COCCC(=O)NCCCCCCSC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)CCCC(=O)OCc2ccccc2)CC(COC(C)=O)C(OC(C)=O)C1C.

What is the InChIKey of benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate?

The InChIKey is WZGVUZSFCAYXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H135N5O26S3/c1-55-77(87-58(4)91)73(47-68(49-108-61(7)94)80(55)112-64(10)97)117-44-27-18-13-15-24-33-69(100)37-41-105-52-85(90-75(103)35-30-36-76(104)111-48-67-31-22-21-23-32-67,53-106-42-38-70(101)34-25-16-14-19-28-45-118-83-78(88-59(5)92)56(2)81(113-65(11)98)71(115-83)50-109-62(8)95)54-107-43-39-74(102)86-40-26-17-20-29-46-119-84-79(89-60(6)93)57(3)82(114-66(12)99)72(116-84)51-110-63(9)96/h21-23,31-32,55-57,68,71-73,77-84H,13-20,24-30,33-54H2,1-12H3,(H,86,102)(H,87,91)(H,88,92)(H,89,93)(H,90,103).

What are the key properties of benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate?

benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1739.22 g/mol, XLogP of 9.42, 60 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 157118156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).