6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C55H67NO25 — CID 153419875

About 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 153419875) has the molecular formula C55H67NO25 and a molecular weight of 1142.12 g/mol. Its IUPAC name is 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 153419875
• Molecular Formula: C55H67NO25
• Molecular Weight: 1142.12 g/mol
• Exact Mass: 1141.40
• IUPAC Name: 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1OC(OC2C(COCc3ccccc3)OC(OC3C(O)C(OC4C(COCc5ccccc5)OC(OCCN(Cc5ccccc5)C(=O)OCc5ccccc5)C(O)C4O)OC(C(=O)O)C3O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C55H67NO25/c57-35-36(58)47(49(66)67)80-53(39(35)61)77-45-34(28-72-25-31-17-9-3-10-18-31)76-52(41(63)38(45)60)79-46-42(64)48(50(68)69)81-54(43(46)65)78-44-33(27-71-24-30-15-7-2-8-16-30)75-51(40(62)37(44)59)73-22-21-56(23-29-13-5-1-6-14-29)55(70)74-26-32-19-11-4-12-20-32/h1-20,33-48,51-54,57-65H,21-28H2,(H,66,67)(H,68,69)
• InChIKey: IKXMHDRALZQZPL-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 378.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.12
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 153419875) is 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1OC(OC2C(COCc3ccccc3)OC(OC3C(O)C(OC4C(COCc5ccccc5)OC(OCCN(Cc5ccccc5)C(=O)OCc5ccccc5)C(O)C4O)OC(C(=O)O)C3O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is IKXMHDRALZQZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67NO25/c57-35-36(58)47(49(66)67)80-53(39(35)61)77-45-34(28-72-25-31-17-9-3-10-18-31)76-52(41(63)38(45)60)79-46-42(64)48(50(68)69)81-54(43(46)65)78-44-33(27-71-24-30-15-7-2-8-16-30)75-51(40(62)37(44)59)73-22-21-56(23-29-13-5-1-6-14-29)55(70)74-26-32-19-11-4-12-20-32/h1-20,33-48,51-54,57-65H,21-28H2,(H,66,67)(H,68,69).

What are the key properties of 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1142.12 g/mol, XLogP of -1.25, 24 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 153419875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).