(2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid

C54H84N5O34P — CID 58292433

About (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid

(2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid (PubChem CID 58292433) has the molecular formula C54H84N5O34P and a molecular weight of 1378.24 g/mol. Its IUPAC name is (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid
• PubChem CID: 58292433
• Molecular Formula: C54H84N5O34P
• Molecular Weight: 1378.24 g/mol
• Exact Mass: 1377.47
• IUPAC Name: (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid
• SMILES: CC(=O)NC1[C@H](O[C@H]2C(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)O[C@@H](OC3[C@H](OP(=O)(O)OC[C@@H](OC/C=C(/C)CCC=C(C)C)C(=O)O)OC(C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)C(NC(C)=O)[C@H]2O)OC(C)[C@H](O[C@@H]2OC(C(=O)NC3=C(O)CCC3=O)[C@H](O)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C54H84N5O34P/c1-18(2)9-8-10-19(3)13-14-81-27(47(75)76)17-83-94(79,80)93-52-42(43(92-53(56)77)54(7,78)44(91-52)45(55)73)90-49-30(58-22(6)62)33(67)40(26(86-49)16-82-50-37(71)34(68)31(65)25(15-60)85-50)88-48-29(57-21(5)61)32(66)39(20(4)84-48)87-51-38(72)35(69)36(70)41(89-51)46(74)59-28-23(63)11-12-24(28)64/h9,13,20,25-27,29-44,48-52,60,63,65-72,78H,8,10-12,14-17H2,1-7H3,(H2,55,73)(H2,56,77)(H,57,61)(H,58,62)(H,59,74)(H,75,76)(H,79,80)/b19-13-/t20?,25?,26?,27-,29?,30?,31+,32-,33-,34+,35+,36-,37?,38?,39+,40+,41?,42?,43-,44?,48+,49+,50-,51-,52+,54+/m1/s1
• InChIKey: YBNOKKIYGKFWGJ-BPVDHFOVSA-N
• XLogP: -7.06
• TPSA: 607.67 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.24
LogP ≤ 5	-7.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid?

The IUPAC name of (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid (CID 58292433) is (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid.

What is the SMILES notation for (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid?

The canonical SMILES for (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid is CC(=O)NC1[C@H](O[C@H]2C(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)O[C@@H](OC3[C@H](OP(=O)(O)OC[C@@H](OC/C=C(/C)CCC=C(C)C)C(=O)O)OC(C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)C(NC(C)=O)[C@H]2O)OC(C)[C@H](O[C@@H]2OC(C(=O)NC3=C(O)CCC3=O)[C@H](O)[C@H](O)C2O)[C@@H]1O.

What is the InChIKey of (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid?

The InChIKey is YBNOKKIYGKFWGJ-BPVDHFOVSA-N. The full InChI is InChI=1S/C54H84N5O34P/c1-18(2)9-8-10-19(3)13-14-81-27(47(75)76)17-83-94(79,80)93-52-42(43(92-53(56)77)54(7,78)44(91-52)45(55)73)90-49-30(58-22(6)62)33(67)40(26(86-49)16-82-50-37(71)34(68)31(65)25(15-60)85-50)88-48-29(57-21(5)61)32(66)39(20(4)84-48)87-51-38(72)35(69)36(70)41(89-51)46(74)59-28-23(63)11-12-24(28)64/h9,13,20,25-27,29-44,48-52,60,63,65-72,78H,8,10-12,14-17H2,1-7H3,(H2,55,73)(H2,56,77)(H,57,61)(H,58,62)(H,59,74)(H,75,76)(H,79,80)/b19-13-/t20?,25?,26?,27-,29?,30?,31+,32-,33-,34+,35+,36-,37?,38?,39+,40+,41?,42?,43-,44?,48+,49+,50-,51-,52+,54+/m1/s1.

What are the key properties of (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid?

(2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid has a molecular weight of 1378.24 g/mol, XLogP of -7.06, 28 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2S,4R,5S)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,4S,5R)-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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propanoic acid is sourced from PubChem (CID 58292433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).