2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid

C54H54O17 — CID 71720274

About 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid

2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid (PubChem CID 71720274) has the molecular formula C54H54O17 and a molecular weight of 975.01 g/mol. Its IUPAC name is 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
• PubChem CID: 71720274
• Molecular Formula: C54H54O17
• Molecular Weight: 975.01 g/mol
• Exact Mass: 974.34
• IUPAC Name: 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(-c2cc(Cc3ccc(Oc4ccc(Cc5ccc(O[C@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)c(-c6cccc(CC(=O)O)c6)c5)cc4)cc3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C54H54O17/c55-27-43-47(61)49(63)51(65)53(70-43)68-41-17-11-33(23-39(41)35-5-1-3-31(21-35)25-45(57)58)19-29-7-13-37(14-8-29)67-38-15-9-30(10-16-38)20-34-12-18-42(69-54-52(66)50(64)48(62)44(28-56)71-54)40(24-34)36-6-2-4-32(22-36)26-46(59)60/h1-18,21-24,43-44,47-56,61-66H,19-20,25-28H2,(H,57,58)(H,59,60)/t43-,44-,47-,48-,49-,50-,51+,52+,53+,54+/m1/s1
• InChIKey: UASUYRCBXGNSAQ-IDQXVYJMSA-N
• XLogP: 3.61
• TPSA: 282.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.01
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid (CID 71720274) is 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2cc(Cc3ccc(Oc4ccc(Cc5ccc(O[C@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)c(-c6cccc(CC(=O)O)c6)c5)cc4)cc3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1.

What is the InChIKey of 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?

The InChIKey is UASUYRCBXGNSAQ-IDQXVYJMSA-N. The full InChI is InChI=1S/C54H54O17/c55-27-43-47(61)49(63)51(65)53(70-43)68-41-17-11-33(23-39(41)35-5-1-3-31(21-35)25-45(57)58)19-29-7-13-37(14-8-29)67-38-15-9-30(10-16-38)20-34-12-18-42(69-54-52(66)50(64)48(62)44(28-56)71-54)40(24-34)36-6-2-4-32(22-36)26-46(59)60/h1-18,21-24,43-44,47-56,61-66H,19-20,25-28H2,(H,57,58)(H,59,60)/t43-,44-,47-,48-,49-,50-,51+,52+,53+,54+/m1/s1.

What are the key properties of 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?

2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid has a molecular weight of 975.01 g/mol, XLogP of 3.61, 18 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 71720274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).