(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C42H65NO33 — CID 3083325

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 3083325) has the molecular formula C42H65NO33 and a molecular weight of 1111.96 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 3083325
• Molecular Formula: C42H65NO33
• Molecular Weight: 1111.96 g/mol
• Exact Mass: 1111.34
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: O=[N+]([O-])c1ccc([C@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C42H65NO33/c44-5-13-19(49)24(54)29(59)37(67-13)66-10-18-34(72-38-30(60)25(55)20(50)14(6-45)68-38)35(73-39-31(61)26(56)21(51)15(7-46)69-39)36(74-40-32(62)27(57)22(52)16(8-47)70-40)42(75-18,11-1-3-12(4-2-11)43(64)65)76-41-33(63)28(58)23(53)17(9-48)71-41/h1-4,13-41,44-63H,5-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: PCADUOFTAUWLRD-OQPKCWLPSA-N
• XLogP: -12.67
• TPSA: 549.27 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.96
LogP ≤ 5	-12.67
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 3083325) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is O=[N+]([O-])c1ccc([C@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is PCADUOFTAUWLRD-OQPKCWLPSA-N. The full InChI is InChI=1S/C42H65NO33/c44-5-13-19(49)24(54)29(59)37(67-13)66-10-18-34(72-38-30(60)25(55)20(50)14(6-45)68-38)35(73-39-31(61)26(56)21(51)15(7-46)69-39)36(74-40-32(62)27(57)22(52)16(8-47)70-40)42(75-18,11-1-3-12(4-2-11)43(64)65)76-41-33(63)28(58)23(53)17(9-48)71-41/h1-4,13-41,44-63H,5-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 1111.96 g/mol, XLogP of -12.67, 18 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 3083325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).