[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C42H59NO27 — CID 102280628

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102280628) has the molecular formula C42H59NO27 and a molecular weight of 1009.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 102280628
• Molecular Formula: C42H59NO27
• Molecular Weight: 1009.91 g/mol
• Exact Mass: 1009.33
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
• InChI: InChI=1S/C42H59NO27/c1-13-43-40(55)37(64-25(10)52)34(61-22(7)49)32(28(59-20(5)47)14-56-17(2)44)69-42-39(66-27(12)54)36(63-24(9)51)33(30(68-42)16-58-19(4)46)70-41-38(65-26(11)53)35(62-23(8)50)31(60-21(6)48)29(67-41)15-57-18(3)45/h28-39,41-42H,13-16H2,1-12H3,(H,43,55)/t28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,41+,42-/m1/s1
• InChIKey: VXTBXDJEQKUBOR-HQWWZQPGSA-N
• XLogP: -1.51
• TPSA: 355.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.91
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 102280628) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is VXTBXDJEQKUBOR-HQWWZQPGSA-N. The full InChI is InChI=1S/C42H59NO27/c1-13-43-40(55)37(64-25(10)52)34(61-22(7)49)32(28(59-20(5)47)14-56-17(2)44)69-42-39(66-27(12)54)36(63-24(9)51)33(30(68-42)16-58-19(4)46)70-41-38(65-26(11)53)35(62-23(8)50)31(60-21(6)48)29(67-41)15-57-18(3)45/h28-39,41-42H,13-16H2,1-12H3,(H,43,55)/t28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,41+,42-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1009.91 g/mol, XLogP of -1.51, 23 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102280628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).