(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C55H108O13 — CID 101004937

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101004937) has the molecular formula C55H108O13 and a molecular weight of 977.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101004937
• Molecular Formula: C55H108O13
• Molecular Weight: 977.46 g/mol
• Exact Mass: 976.78
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCOCC(COCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[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/C55H108O13/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-63-35-45(36-64-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)65-54-52(62)50(60)53(47(34-57)67-54)68-55-51(61)49(59)48(58)46(33-56)66-55/h37-62H,11-36H2,1-10H3/t39-,40-,41-,42-,43+,44+,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-/m1/s1
• InChIKey: CVGZLHRPJYFAPM-YCFWQQBJSA-N
• XLogP: 8.96
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.46
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101004937) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCOCC(COCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[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 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CVGZLHRPJYFAPM-YCFWQQBJSA-N. The full InChI is InChI=1S/C55H108O13/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-63-35-45(36-64-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)65-54-52(62)50(60)53(47(34-57)67-54)68-55-51(61)49(59)48(58)46(33-56)66-55/h37-62H,11-36H2,1-10H3/t39-,40-,41-,42-,43+,44+,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 977.46 g/mol, XLogP of 8.96, 40 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[1,3-bis[(3S,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yloxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101004937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).