(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]propanoic acid

C77H94N5O36P — CID 71748314

About (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]propanoic acid (PubChem CID 71748314) has the molecular formula C77H94N5O36P and a molecular weight of 1696.57 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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]propanoic acid
• PubChem CID: 71748314
• Molecular Formula: C77H94N5O36P
• Molecular Weight: 1696.57 g/mol
• Exact Mass: 1695.54
• 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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]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](OCc4ccccc4OCc4cccc(-c5cccc(OCc6cccc(-c7ccccc7)c6)c5)c4)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(=O)NC3=C(O)CCC3=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C77H94N5O36P/c1-34-62(112-74-61(95)58(92)59(93)64(114-74)69(97)82-51-45(86)23-24-46(51)87)55(89)52(80-35(2)84)71(109-34)113-63-49(32-107-73-60(94)57(91)54(88)48(28-83)110-73)111-72(53(56(63)90)81-36(3)85)115-65-66(117-76(79)100)77(4,101)67(68(78)96)116-75(65)118-119(102,103)108-33-50(70(98)99)106-31-43-17-8-9-22-47(43)105-30-38-14-11-19-41(26-38)42-20-12-21-44(27-42)104-29-37-13-10-18-40(25-37)39-15-6-5-7-16-39/h5-22,25-27,34,48-50,52-67,71-75,83,86,88-95,101H,23-24,28-33H2,1-4H3,(H2,78,96)(H2,79,100)(H,80,84)(H,81,85)(H,82,97)(H,98,99)(H,102,103)/t34-,48-,49-,50-,52-,53-,54-,55-,56-,57+,58+,59-,60-,61-,62-,63-,64+,65-,66-,67-,71+,72+,73-,74-,75-,77+/m1/s1
• InChIKey: DJJDIMOGTFRLJZ-LQBXATJESA-N
• XLogP: -2.06
• TPSA: 626.13 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.57
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]propanoic acid (CID 71748314) is (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]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](OCc4ccccc4OCc4cccc(-c5cccc(OCc6cccc(-c7ccccc7)c6)c5)c4)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(=O)NC3=C(O)CCC3=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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]propanoic acid?

The InChIKey is DJJDIMOGTFRLJZ-LQBXATJESA-N. The full InChI is InChI=1S/C77H94N5O36P/c1-34-62(112-74-61(95)58(92)59(93)64(114-74)69(97)82-51-45(86)23-24-46(51)87)55(89)52(80-35(2)84)71(109-34)113-63-49(32-107-73-60(94)57(91)54(88)48(28-83)110-73)111-72(53(56(63)90)81-36(3)85)115-65-66(117-76(79)100)77(4,101)67(68(78)96)116-75(65)118-119(102,103)108-33-50(70(98)99)106-31-43-17-8-9-22-47(43)105-30-38-14-11-19-41(26-38)42-20-12-21-44(27-42)104-29-37-13-10-18-40(25-37)39-15-6-5-7-16-39/h5-22,25-27,34,48-50,52-67,71-75,83,86,88-95,101H,23-24,28-33H2,1-4H3,(H2,78,96)(H2,79,100)(H,80,84)(H,81,85)(H,82,97)(H,98,99)(H,102,103)/t34-,48-,49-,50-,52-,53-,54-,55-,56-,57+,58+,59-,60-,61-,62-,63-,64+,65-,66-,67-,71+,72+,73-,74-,75-,77+/m1/s1.

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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]propanoic acid has a molecular weight of 1696.57 g/mol, XLogP of -2.06, 33 rotatable bonds, 18 hydrogen bond donors, and 34 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-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-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-[[3-[3-[(3-phenylphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 71748314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).