[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

About [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 161451129) has the molecular formula C58H103NO17 and a molecular weight of 1086.45 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name	[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID	161451129
Molecular Formula	C58H103NO17
Molecular Weight	1086.45 g/mol
Exact Mass	1085.72
IUPAC Name	[(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILES	CC(=O)OCC1O[C@@H](OCCCCCCCOCC(C)(COCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)COCCC(=O)NCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChI	InChI=1S/C58H103NO17/c1-38-41(4)51(32-71-47(10)60)74-55(44(38)7)68-27-19-16-14-15-18-26-65-35-58(13,36-66-30-23-50(63)22-17-20-28-69-56-45(8)39(2)42(5)52(75-56)33-72-48(11)61)37-67-31-24-54(64)59-25-21-29-70-57-46(9)40(3)43(6)53(76-57)34-73-49(12)62/h38-46,51-53,55-57H,14-37H2,1-13H3,(H,59,64)/t38-,39-,40-,41+,42+,43+,44?,45?,46?,51?,52?,53?,55+,56+,57+,58?/m0/s1
InChIKey	KMTCZDFGMXVWDR-ZGJACWKVSA-N
XLogP	8.66
TPSA	208.14 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	38
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.45
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 161451129) is [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCCCCCCOCC(C)(COCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)COCCC(=O)NCCCO[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-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is KMTCZDFGMXVWDR-ZGJACWKVSA-N. The full InChI is InChI=1S/C58H103NO17/c1-38-41(4)51(32-71-47(10)60)74-55(44(38)7)68-27-19-16-14-15-18-26-65-35-58(13,36-66-30-23-50(63)22-17-20-28-69-56-45(8)39(2)42(5)52(75-56)33-72-48(11)61)37-67-31-24-54(64)59-25-21-29-70-57-46(9)40(3)43(6)53(76-57)34-73-49(12)62/h38-46,51-53,55-57H,14-37H2,1-13H3,(H,59,64)/t38-,39-,40-,41+,42+,43+,44?,45?,46?,51?,52?,53?,55+,56+,57+,58?/m0/s1.

What are the key properties of [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

Where does this data come from?

All data for [(3R,4S,6R)-6-[7-[2-[[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxoheptoxy]methyl]-3-[3-[3-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-methylpropoxy]heptoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 161451129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).