(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid

C61H107N6O32P — CID 10796589

About (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid

(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid (PubChem CID 10796589) has the molecular formula C61H107N6O32P and a molecular weight of 1468.50 g/mol. Its IUPAC name is (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid
• PubChem CID: 10796589
• Molecular Formula: C61H107N6O32P
• Molecular Weight: 1468.50 g/mol
• Exact Mass: 1467.66
• IUPAC Name: (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](OP(=O)(O)OC[C@@H](OCC[15NH]C/C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O)O[C@H](C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@@H](O[C@@H]2O[C@H](C(N)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C61H107N6O32P/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-18-29(5)19-20-65-21-22-87-35(54(81)82)25-89-100(85,86)99-59-49(50(98-60(64)83)61(9,84)51(97-59)53(63)80)96-56-37(67-32(8)70)40(73)47(34(92-56)24-88-57-44(77)41(74)38(71)33(23-68)91-57)94-55-36(66-31(7)69)39(72)46(30(6)90-55)93-58-45(78)42(75)43(76)48(95-58)52(62)79/h19,26-28,30,33-51,55-59,65,68,71-78,84H,10-18,20-25H2,1-9H3,(H2,62,79)(H2,63,80)(H2,64,83)(H,66,69)(H,67,70)(H,81,82)(H,85,86)/b29-19-/t27?,28?,30-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,55+,56+,57-,58-,59-,61+/m1/s1/i65+1
• InChIKey: RXXJHTROKBOBKP-KLARKZNCSA-N
• XLogP: -4.54
• TPSA: 596.39 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 39
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.50
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid?

The IUPAC name of (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid (CID 10796589) is (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid.

What is the SMILES notation for (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid?

The canonical SMILES for (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](OP(=O)(O)OC[C@@H](OCC[15NH]C/C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O)O[C@H](C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@@H](O[C@@H]2O[C@H](C(N)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid?

The InChIKey is RXXJHTROKBOBKP-KLARKZNCSA-N. The full InChI is InChI=1S/C61H107N6O32P/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-18-29(5)19-20-65-21-22-87-35(54(81)82)25-89-100(85,86)99-59-49(50(98-60(64)83)61(9,84)51(97-59)53(63)80)96-56-37(67-32(8)70)40(73)47(34(92-56)24-88-57-44(77)41(74)38(71)33(23-68)91-57)94-55-36(66-31(7)69)39(72)46(30(6)90-55)93-58-45(78)42(75)43(76)48(95-58)52(62)79/h19,26-28,30,33-51,55-59,65,68,71-78,84H,10-18,20-25H2,1-9H3,(H2,62,79)(H2,63,80)(H2,64,83)(H,66,69)(H,67,70)(H,81,82)(H,85,86)/b29-19-/t27?,28?,30-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,55+,56+,57-,58-,59-,61+/m1/s1/i65+1.

What are the key properties of (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid?

(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid has a molecular weight of 1468.50 g/mol, XLogP of -4.54, 39 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[[(Z)-3,7,11,15-tetramethylhexadec-2-enyl](15N)amino]ethoxy]propanoic acid is sourced from PubChem (CID 10796589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).