(2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid

C56H92N5O33P — CID 90664266

About (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid

(2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid (PubChem CID 90664266) has the molecular formula C56H92N5O33P and a molecular weight of 1394.33 g/mol. Its IUPAC name is (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid
• PubChem CID: 90664266
• Molecular Formula: C56H92N5O33P
• Molecular Weight: 1394.33 g/mol
• Exact Mass: 1393.54
• IUPAC Name: (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid
• SMILES: C=CC(C)(CC/C=C(\C)CCC=C(C)C)C(O)CO[C@H](COP(=O)(O)O[C@H]1O[C@@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=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]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C(N)=O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H]1NC(C)=O)C(=O)O
• InChI: InChI=1S/C56H92N5O33P/c1-10-55(8,16-12-15-22(4)14-11-13-21(2)3)29(65)20-82-28(48(76)77)19-84-95(80,81)94-53-43(44(93-54(59)78)56(9,79)45(92-53)47(58)75)91-50-31(61-25(7)64)34(68)41(27(87-50)18-83-51-38(72)35(69)32(66)26(17-62)86-51)89-49-30(60-24(6)63)33(67)40(23(5)85-49)88-52-39(73)36(70)37(71)42(90-52)46(57)74/h10,13,15,23,26-45,49-53,62,65-73,79H,1,11-12,14,16-20H2,2-9H3,(H2,57,74)(H2,58,75)(H2,59,78)(H,60,63)(H,61,64)(H,76,77)(H,80,81)/b22-15+/t23-,26-,27-,28+,29?,30-,31-,32+,33+,34+,35-,36-,37+,38-,39-,40+,41+,42+,43-,44+,45-,49-,50-,51+,52+,53+,55?,56-/m0/s1
• InChIKey: HYFSYRUHDVPEFW-GRXYIWMTSA-N
• XLogP: -6.49
• TPSA: 604.59 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.33
LogP ≤ 5	-6.49
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'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,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid?

The IUPAC name of (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid (CID 90664266) is (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid.

What is the SMILES notation for (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid?

The canonical SMILES for (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid is C=CC(C)(CC/C=C(\C)CCC=C(C)C)C(O)CO[C@H](COP(=O)(O)O[C@H]1O[C@@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=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]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C(N)=O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H]1NC(C)=O)C(=O)O.

What is the InChIKey of (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid?

The InChIKey is HYFSYRUHDVPEFW-GRXYIWMTSA-N. The full InChI is InChI=1S/C56H92N5O33P/c1-10-55(8,16-12-15-22(4)14-11-13-21(2)3)29(65)20-82-28(48(76)77)19-84-95(80,81)94-53-43(44(93-54(59)78)56(9,79)45(92-53)47(58)75)91-50-31(61-25(7)64)34(68)41(27(87-50)18-83-51-38(72)35(69)32(66)26(17-62)86-51)89-49-30(60-24(6)63)33(67)40(23(5)85-49)88-52-39(73)36(70)37(71)42(90-52)46(57)74/h10,13,15,23,26-45,49-53,62,65-73,79H,1,11-12,14,16-20H2,2-9H3,(H2,57,74)(H2,58,75)(H2,59,78)(H,60,63)(H,61,64)(H,76,77)(H,80,81)/b22-15+/t23-,26-,27-,28+,29?,30-,31-,32+,33+,34+,35-,36-,37+,38-,39-,40+,41+,42+,43-,44+,45-,49-,50-,51+,52+,53+,55?,56-/m0/s1.

What are the key properties of (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid?

(2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid has a molecular weight of 1394.33 g/mol, XLogP of -6.49, 32 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6R)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4S,5S,6S)-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-[(6E)-3-ethenyl-2-hydroxy-3,7,11-trimethyldodeca-6,10-dienoxy]propanoic acid is sourced from PubChem (CID 90664266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).