[(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C67H119NO18 — CID 157087115

About [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 157087115) has the molecular formula C67H119NO18 and a molecular weight of 1226.68 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 157087115
• Molecular Formula: C67H119NO18
• Molecular Weight: 1226.68 g/mol
• Exact Mass: 1225.84
• IUPAC Name: [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](OCCCCCCCC(=O)CCOCC(C)(COCCC(=O)CCCCCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)COCCC(=O)NCCCCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C67H119NO18/c1-46-49(4)60(40-81-55(10)69)84-64(52(46)7)78-34-25-19-14-16-22-28-58(72)30-37-75-43-67(13,44-76-38-31-59(73)29-23-17-15-20-26-35-79-65-53(8)47(2)50(5)61(85-65)41-82-56(11)70)45-77-39-32-63(74)68-33-24-18-21-27-36-80-66-54(9)48(3)51(6)62(86-66)42-83-57(12)71/h46-54,60-62,64-66H,14-45H2,1-13H3,(H,68,74)/t46-,47-,48-,49+,50+,51+,52?,53?,54?,60?,61?,62?,64+,65+,66+,67?/m0/s1
• InChIKey: ONUAQVVUBSDLAM-KZPOEJGFSA-N
• XLogP: 11.35
• TPSA: 225.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.68
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 157087115) is [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCCCCCCC(=O)CCOCC(C)(COCCC(=O)CCCCCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)COCCC(=O)NCCCCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is ONUAQVVUBSDLAM-KZPOEJGFSA-N. The full InChI is InChI=1S/C67H119NO18/c1-46-49(4)60(40-81-55(10)69)84-64(52(46)7)78-34-25-19-14-16-22-28-58(72)30-37-75-43-67(13,44-76-38-31-59(73)29-23-17-15-20-26-35-79-65-53(8)47(2)50(5)61(85-65)41-82-56(11)70)45-77-39-32-63(74)68-33-24-18-21-27-36-80-66-54(9)48(3)51(6)62(86-66)42-83-57(12)71/h46-54,60-62,64-66H,14-45H2,1-13H3,(H,68,74)/t46-,47-,48-,49+,50+,51+,52?,53?,54?,60?,61?,62?,64+,65+,66+,67?/m0/s1.

What are the key properties of [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 1226.68 g/mol, XLogP of 11.35, 47 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-6-[10-[2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]-2-methylpropoxy]-8-oxodecoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 157087115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).