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

C61H118O18 — CID 5288681

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

(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 5288681) has the molecular formula C61H118O18 and a molecular weight of 1139.60 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 5288681
• Molecular Formula: C61H118O18
• Molecular Weight: 1139.60 g/mol
• Exact Mass: 1138.83
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[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]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C61H118O18/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)29-31-72-35-46(73-32-30-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-74-61-58(55(69)51(65)48(34-63)77-61)79-60-57(71)54(68)52(66)49(78-60)37-75-59-56(70)53(67)50(64)47(33-62)76-59/h38-71H,11-37H2,1-10H3/t40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58-,59-,60-,61?/m1/s1
• InChIKey: ROWIDBOHHPGGBQ-QOOTXDKRSA-N
• XLogP: 6.78
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.60
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 5288681) is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[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]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ROWIDBOHHPGGBQ-QOOTXDKRSA-N. The full InChI is InChI=1S/C61H118O18/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)29-31-72-35-46(73-32-30-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-74-61-58(55(69)51(65)48(34-63)77-61)79-60-57(71)54(68)52(66)49(78-60)37-75-59-56(70)53(67)50(64)47(33-62)76-59/h38-71H,11-37H2,1-10H3/t40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58-,59-,60-,61?/m1/s1.

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

(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1139.60 g/mol, XLogP of 6.78, 43 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 5288681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).