ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate

C29H52N2O19 — CID 155596056

About ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate

ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate (PubChem CID 155596056) has the molecular formula C29H52N2O19 and a molecular weight of 732.73 g/mol. Its IUPAC name is ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate
• PubChem CID: 155596056
• Molecular Formula: C29H52N2O19
• Molecular Weight: 732.73 g/mol
• Exact Mass: 732.32
• IUPAC Name: ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate
• SMILES: CCOC(=O)CCCCCNC(=O)NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C29H52N2O19/c1-2-44-16(34)6-4-3-5-7-30-29(43)31-8-9-45-27-24(42)25(50-28-23(41)21(39)18(36)14(11-33)48-28)19(37)15(49-27)12-46-26-22(40)20(38)17(35)13(10-32)47-26/h13-15,17-28,32-33,35-42H,2-12H2,1H3,(H2,30,31,43)/t13-,14-,15-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27-,28-/m1/s1
• InChIKey: MXZNRGCJRBUHRN-ICSCRCBVSA-N
• XLogP: -6.13
• TPSA: 325.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.73
LogP ≤ 5	-6.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate?

The IUPAC name of ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate (CID 155596056) is ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate.

What is the SMILES notation for ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate?

The canonical SMILES for ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate is CCOC(=O)CCCCCNC(=O)NCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate?

The InChIKey is MXZNRGCJRBUHRN-ICSCRCBVSA-N. The full InChI is InChI=1S/C29H52N2O19/c1-2-44-16(34)6-4-3-5-7-30-29(43)31-8-9-45-27-24(42)25(50-28-23(41)21(39)18(36)14(11-33)48-28)19(37)15(49-27)12-46-26-22(40)20(38)17(35)13(10-32)47-26/h13-15,17-28,32-33,35-42H,2-12H2,1H3,(H2,30,31,43)/t13-,14-,15-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27-,28-/m1/s1.

What are the key properties of ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate?

ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate has a molecular weight of 732.73 g/mol, XLogP of -6.13, 18 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylcarbamoylamino]hexanoate is sourced from PubChem (CID 155596056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).