N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide

C21H30ClNO12 — CID 20719651

About N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide

N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide (PubChem CID 20719651) has the molecular formula C21H30ClNO12 and a molecular weight of 523.92 g/mol. Its IUPAC name is N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide
• PubChem CID: 20719651
• Molecular Formula: C21H30ClNO12
• Molecular Weight: 523.92 g/mol
• Exact Mass: 523.15
• IUPAC Name: N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1Cl
• InChI: InChI=1S/C21H30ClNO12/c1-8(26)23-11-4-9(2-3-10(11)22)7-32-20-18(31)16(29)19(13(6-25)34-20)35-21-17(30)15(28)14(27)12(5-24)33-21/h2-4,12-21,24-25,27-31H,5-7H2,1H3,(H,23,26)
• InChIKey: WMPWGSHJOBZBJA-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 207.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.92
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide?

The IUPAC name of N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide (CID 20719651) is N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide.

What is the SMILES notation for N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide?

The canonical SMILES for N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide is CC(=O)Nc1cc(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1Cl.

What is the InChIKey of N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide?

The InChIKey is WMPWGSHJOBZBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO12/c1-8(26)23-11-4-9(2-3-10(11)22)7-32-20-18(31)16(29)19(13(6-25)34-20)35-21-17(30)15(28)14(27)12(5-24)33-21/h2-4,12-21,24-25,27-31H,5-7H2,1H3,(H,23,26).

What are the key properties of N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide?

N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide has a molecular weight of 523.92 g/mol, XLogP of -2.56, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]phenyl]acetamide is sourced from PubChem (CID 20719651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).