6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid

C29H52N2O15 — CID 139777881

About 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid

6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 139777881) has the molecular formula C29H52N2O15 and a molecular weight of 668.73 g/mol. Its IUPAC name is 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 139777881
• Molecular Formula: C29H52N2O15
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.34
• IUPAC Name: 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
• SMILES: CCCCCCCCNC(=O)[C@H](COC1O[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)NC(=O)CCCCC(=O)O
• InChI: InChI=1S/C29H52N2O15/c1-2-3-4-5-6-9-12-30-27(42)16(31-19(34)10-7-8-11-20(35)36)15-43-28-25(41)23(39)26(18(14-33)45-28)46-29-24(40)22(38)21(37)17(13-32)44-29/h16-18,21-26,28-29,32-33,37-41H,2-15H2,1H3,(H,30,42)(H,31,34)(H,35,36)/t16-,17+,18+,21-,22-,23+,24+,25+,26+,28?,29-/m0/s1
• InChIKey: XUKMAUOIPDCNEE-JMJPGGBZSA-N
• XLogP: -2.77
• TPSA: 274.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid (CID 139777881) is 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid is CCCCCCCCNC(=O)[C@H](COC1O[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)NC(=O)CCCCC(=O)O.

What is the InChIKey of 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is XUKMAUOIPDCNEE-JMJPGGBZSA-N. The full InChI is InChI=1S/C29H52N2O15/c1-2-3-4-5-6-9-12-30-27(42)16(31-19(34)10-7-8-11-20(35)36)15-43-28-25(41)23(39)26(18(14-33)45-28)46-29-24(40)22(38)21(37)17(13-32)44-29/h16-18,21-26,28-29,32-33,37-41H,2-15H2,1H3,(H,30,42)(H,31,34)(H,35,36)/t16-,17+,18+,21-,22-,23+,24+,25+,26+,28?,29-/m0/s1.

What are the key properties of 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid?

6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 668.73 g/mol, XLogP of -2.77, 21 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 139777881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).