(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H37N3O18S — CID 121390574

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 121390574) has the molecular formula C29H37N3O18S and a molecular weight of 747.68 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 121390574
• Molecular Formula: C29H37N3O18S
• Molecular Weight: 747.68 g/mol
• Exact Mass: 747.18
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C29H37N3O18S/c1-15(33)48-13-16-2-3-17(49-29-25(39)23(37)24(38)26(50-29)28(41)42)12-19(16)47-11-10-46-9-7-30-27(40)18(14-51(43,44)45)31-20(34)6-8-32-21(35)4-5-22(32)36/h2-5,12,18,23-26,29,37-39H,6-11,13-14H2,1H3,(H,30,40)(H,31,34)(H,41,42)(H,43,44,45)/t18-,23-,24-,25+,26-,29+/m0/s1
• InChIKey: NYQFUJSZWWCHHP-DZXXTOSXSA-N
• XLogP: -3.78
• TPSA: 311.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.68
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 121390574) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCOCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NYQFUJSZWWCHHP-DZXXTOSXSA-N. The full InChI is InChI=1S/C29H37N3O18S/c1-15(33)48-13-16-2-3-17(49-29-25(39)23(37)24(38)26(50-29)28(41)42)12-19(16)47-11-10-46-9-7-30-27(40)18(14-51(43,44)45)31-20(34)6-8-32-21(35)4-5-22(32)36/h2-5,12,18,23-26,29,37-39H,6-11,13-14H2,1H3,(H,30,40)(H,31,34)(H,41,42)(H,43,44,45)/t18-,23-,24-,25+,26-,29+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 747.68 g/mol, XLogP of -3.78, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121390574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).