(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C43H60O13 — CID 162670956

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162670956) has the molecular formula C43H60O13 and a molecular weight of 784.94 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162670956
• Molecular Formula: C43H60O13
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.40
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COC(COCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C43H60O13/c1-51-30(25-53-42-40(50)38(48)41(33(23-45)55-42)56-43-39(49)37(47)36(46)32(22-44)54-43)24-52-21-10-8-6-4-2-3-5-7-9-12-26-15-16-29-18-17-27-13-11-14-28-19-20-31(26)35(29)34(27)28/h11,13-20,30,32-33,36-50H,2-10,12,21-25H2,1H3/t30?,32-,33-,36+,37+,38-,39-,40-,41-,42-,43+/m1/s1
• InChIKey: ZZPGGRPSJJRUCR-SENORJDNSA-N
• XLogP: 3.31
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162670956) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COC(COCCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZZPGGRPSJJRUCR-SENORJDNSA-N. The full InChI is InChI=1S/C43H60O13/c1-51-30(25-53-42-40(50)38(48)41(33(23-45)55-42)56-43-39(49)37(47)36(46)32(22-44)54-43)24-52-21-10-8-6-4-2-3-5-7-9-12-26-15-16-29-18-17-27-13-11-14-28-19-20-31(26)35(29)34(27)28/h11,13-20,30,32-33,36-50H,2-10,12,21-25H2,1H3/t30?,32-,33-,36+,37+,38-,39-,40-,41-,42-,43+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 784.94 g/mol, XLogP of 3.31, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162670956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).