N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C29H44N2O17 — CID 140824475

About N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 140824475) has the molecular formula C29H44N2O17 and a molecular weight of 692.67 g/mol. Its IUPAC name is N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 140824475
• Molecular Formula: C29H44N2O17
• Molecular Weight: 692.67 g/mol
• Exact Mass: 692.26
• IUPAC Name: N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: COc1ccc(O[C@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@@H](O)[C@H](O)C2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1
• InChI: InChI=1S/C29H44N2O17/c1-11(34)30-18-23(39)20(36)15(8-32)45-27(18)43-10-17-22(38)25(41)26(29(47-17)44-14-6-4-13(42-3)5-7-14)48-28-19(31-12(2)35)24(40)21(37)16(9-33)46-28/h4-7,15-29,32-33,36-41H,8-10H2,1-3H3,(H,30,34)(H,31,35)/t15?,16?,17?,18?,19?,20-,21-,22-,23-,24-,25+,26?,27-,28+,29+/m1/s1
• InChIKey: XEIWTENWDPGXMS-HNKHHYCESA-N
• XLogP: -5.19
• TPSA: 284.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.67
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 140824475) is N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is COc1ccc(O[C@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@@H](O)[C@H](O)C2O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)cc1.

What is the InChIKey of N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is XEIWTENWDPGXMS-HNKHHYCESA-N. The full InChI is InChI=1S/C29H44N2O17/c1-11(34)30-18-23(39)20(36)15(8-32)45-27(18)43-10-17-22(38)25(41)26(29(47-17)44-14-6-4-13(42-3)5-7-14)48-28-19(31-12(2)35)24(40)21(37)16(9-33)46-28/h4-7,15-29,32-33,36-41H,8-10H2,1-3H3,(H,30,34)(H,31,35)/t15?,16?,17?,18?,19?,20-,21-,22-,23-,24-,25+,26?,27-,28+,29+/m1/s1.

What are the key properties of N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 692.67 g/mol, XLogP of -5.19, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 140824475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).