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

C26H32N2O14 — CID 121390486

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

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 121390486) has the molecular formula C26H32N2O14 and a molecular weight of 596.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 121390486
• Molecular Formula: C26H32N2O14
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.19
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C26H32N2O14/c1-14(29)40-13-15-2-3-16(41-26-23(35)21(33)22(34)24(42-26)25(36)37)12-17(15)39-11-10-38-9-7-27-18(30)6-8-28-19(31)4-5-20(28)32/h2-5,12,21-24,26,33-35H,6-11,13H2,1H3,(H,27,30)(H,36,37)/t21-,22-,23+,24-,26+/m0/s1
• InChIKey: XFBCSKZDJYPVGK-TYUWDEHNSA-N
• XLogP: -2.15
• TPSA: 227.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 121390486) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]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)CCN1C(=O)C=CC1=O.

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

The InChIKey is XFBCSKZDJYPVGK-TYUWDEHNSA-N. The full InChI is InChI=1S/C26H32N2O14/c1-14(29)40-13-15-2-3-16(41-26-23(35)21(33)22(34)24(42-26)25(36)37)12-17(15)39-11-10-38-9-7-27-18(30)6-8-28-19(31)4-5-20(28)32/h2-5,12,21-24,26,33-35H,6-11,13H2,1H3,(H,27,30)(H,36,37)/t21-,22-,23+,24-,26+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 596.54 g/mol, XLogP of -2.15, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121390486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).