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

C38H56N2O15 — CID 174243118

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

(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 174243118) has the molecular formula C38H56N2O15 and a molecular weight of 780.86 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 174243118
• Molecular Formula: C38H56N2O15
• Molecular Weight: 780.86 g/mol
• Exact Mass: 780.37
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H56N2O15/c1-4-38(2,3)37(49)53-24-26-23-25(11-12-27(26)54-36-33(46)31(44)32(45)34(55-36)35(47)48)9-8-17-50-19-21-52-22-20-51-18-15-39-28(41)10-6-5-7-16-40-29(42)13-14-30(40)43/h11-14,23,31-34,36,44-46H,4-10,15-22,24H2,1-3H3,(H,39,41)(H,47,48)/t31-,32-,33+,34-,36+/m0/s1
• InChIKey: YGNBAZWWRCLQMI-VNOFEJHXSA-N
• XLogP: 1.02
• TPSA: 236.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.86
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 174243118) is (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is YGNBAZWWRCLQMI-VNOFEJHXSA-N. The full InChI is InChI=1S/C38H56N2O15/c1-4-38(2,3)37(49)53-24-26-23-25(11-12-27(26)54-36-33(46)31(44)32(45)34(55-36)35(47)48)9-8-17-50-19-21-52-22-20-51-18-15-39-28(41)10-6-5-7-16-40-29(42)13-14-30(40)43/h11-14,23,31-34,36,44-46H,4-10,15-22,24H2,1-3H3,(H,39,41)(H,47,48)/t31-,32-,33+,34-,36+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 780.86 g/mol, XLogP of 1.02, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylbutanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174243118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).