[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate

C49H65NO28 — CID 122218192

IUPAC[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](OCCCNC(=O)OCc4ccccc4)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C49H65NO28/c1-23(51)63-20-34-37(67-26(4)54)40(70-29(7)57)43(46(74-34)62-18-14-17-50-49(61)66-19-33-15-12-11-13-16-33)77-48-45(42(72-31(9)59)39(69-28(6)56)36(76-48)22-65-25(3)53)78-47-44(73-32(10)60)41(71-30(8)58)38(68-27(5)55)35(75-47)21-64-24(2)52/h11-13,15-16,34-48H,14,17-22H2,1-10H3,(H,50,61)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-/m1/s1
InChIKeyDYTJEULXOUZOCS-FGDZDAFTSA-N
MW1116.04 g/mol
LogP0.48
Rot. Bonds24

About [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate (PubChem CID 122218192) has the molecular formula C49H65NO28 and a molecular weight of 1116.04 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
PubChem CID122218192
Molecular FormulaC49H65NO28
Molecular Weight1116.04 g/mol
Exact Mass1115.37
IUPAC Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](OCCCNC(=O)OCc4ccccc4)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C49H65NO28/c1-23(51)63-20-34-37(67-26(4)54)40(70-29(7)57)43(46(74-34)62-18-14-17-50-49(61)66-19-33-15-12-11-13-16-33)77-48-45(42(72-31(9)59)39(69-28(6)56)36(76-48)22-65-25(3)53)78-47-44(73-32(10)60)41(71-30(8)58)38(68-27(5)55)35(75-47)21-64-24(2)52/h11-13,15-16,34-48H,14,17-22H2,1-10H3,(H,50,61)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-/m1/s1
InChIKeyDYTJEULXOUZOCS-FGDZDAFTSA-N
XLogP0.48
TPSA356.71 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.04
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
[(2S,3R,4S,5S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-carbamoyloxyoxan-2-yl]oxy-6-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118887957
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
[(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate
CID 67967704
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]oxan-2-yl]methyl acetate
CID 122218195
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate (CID 122218192) is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](OCCCNC(=O)OCc4ccccc4)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate?
The InChIKey is DYTJEULXOUZOCS-FGDZDAFTSA-N. The full InChI is InChI=1S/C49H65NO28/c1-23(51)63-20-34-37(67-26(4)54)40(70-29(7)57)43(46(74-34)62-18-14-17-50-49(61)66-19-33-15-12-11-13-16-33)77-48-45(42(72-31(9)59)39(69-28(6)56)36(76-48)22-65-25(3)53)78-47-44(73-32(10)60)41(71-30(8)58)38(68-27(5)55)35(75-47)21-64-24(2)52/h11-13,15-16,34-48H,14,17-22H2,1-10H3,(H,50,61)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 1116.04 g/mol, XLogP of 0.48, 24 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122218192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).