N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide

C34H33NO6S — CID 6679567

About N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide

N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6679567) has the molecular formula C34H33NO6S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6679567
• Molecular Formula: C34H33NO6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.20
• IUPAC Name: N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)Cc2ccc(C3O[C@H](CSc4ccc(O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C34H33NO6S/c1-22(37)27-3-2-4-28(18-27)35-33(39)17-23-5-11-26(12-6-23)34-40-30(21-42-31-15-13-29(38)14-16-31)19-32(41-34)25-9-7-24(20-36)8-10-25/h2-16,18,30,32,34,36,38H,17,19-21H2,1H3,(H,35,39)/t30-,32+,34?/m0/s1
• InChIKey: JCUQDDRLHITVTF-YPUKIZMCSA-N
• XLogP: 6.61
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6679567) is N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)c1cccc(NC(=O)Cc2ccc(C3O[C@H](CSc4ccc(O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is JCUQDDRLHITVTF-YPUKIZMCSA-N. The full InChI is InChI=1S/C34H33NO6S/c1-22(37)27-3-2-4-28(18-27)35-33(39)17-23-5-11-26(12-6-23)34-40-30(21-42-31-15-13-29(38)14-16-31)19-32(41-34)25-9-7-24(20-36)8-10-25/h2-16,18,30,32,34,36,38H,17,19-21H2,1H3,(H,35,39)/t30-,32+,34?/m0/s1.

What are the key properties of N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 583.71 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6679567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).