2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate

C43H57N5O11 — CID 137349926

About 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate

2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate (PubChem CID 137349926) has the molecular formula C43H57N5O11 and a molecular weight of 819.95 g/mol. Its IUPAC name is 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
• PubChem CID: 137349926
• Molecular Formula: C43H57N5O11
• Molecular Weight: 819.95 g/mol
• Exact Mass: 819.41
• IUPAC Name: 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)OCCOCCOCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C43H57N5O11/c1-5-46(6-2)29-13-15-33-35(23-29)58-36-24-30(47(7-3)8-4)14-16-34(36)38(33)31-11-9-10-12-32(31)42(53)56-22-21-55-20-19-54-18-17-48-25-28(44-45-48)27-57-43-41(52)40(51)39(50)37(26-49)59-43/h9-16,23-25,37-41,43,49-52H,5-8,17-22,26-27H2,1-4H3/t37-,39-,40+,41+,43+/m1/s1
• InChIKey: LPSYXQPVOZLKRL-VWIMFXPFSA-N
• XLogP: 3.46
• TPSA: 190.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.95
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate?

The IUPAC name of 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate (CID 137349926) is 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate.

What is the SMILES notation for 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate?

The canonical SMILES for 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)OCCOCCOCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1.

What is the InChIKey of 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate?

The InChIKey is LPSYXQPVOZLKRL-VWIMFXPFSA-N. The full InChI is InChI=1S/C43H57N5O11/c1-5-46(6-2)29-13-15-33-35(23-29)58-36-24-30(47(7-3)8-4)14-16-34(36)38(33)31-11-9-10-12-32(31)42(53)56-22-21-55-20-19-54-18-17-48-25-28(44-45-48)27-57-43-41(52)40(51)39(50)37(26-49)59-43/h9-16,23-25,37-41,43,49-52H,5-8,17-22,26-27H2,1-4H3/t37-,39-,40+,41+,43+/m1/s1.

What are the key properties of 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate?

2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate has a molecular weight of 819.95 g/mol, XLogP of 3.46, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 137349926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).