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

C38H46N2O17 — CID 146490309

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

(2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146490309) has the molecular formula C38H46N2O17 and a molecular weight of 802.78 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146490309
• Molecular Formula: C38H46N2O17
• Molecular Weight: 802.78 g/mol
• Exact Mass: 802.28
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(COC(=O)C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C38H46N2O17/c41-28(12-14-40-29(42)10-11-30(40)43)39-13-16-52-18-20-53-19-17-51-15-4-7-24-8-9-27(56-38-33(46)31(44)32(45)34(57-38)35(47)48)26(21-24)23-55-37(50)36(49)54-22-25-5-2-1-3-6-25/h1-3,5-6,8-11,21,31-34,38,44-46H,4,7,12-20,22-23H2,(H,39,41)(H,47,48)/t31-,32-,33+,34-,38+/m0/s1
• InChIKey: GXBSXPXXCTXXKL-OVQFAYHDSA-N
• XLogP: -0.84
• TPSA: 263.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.78
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146490309) is (2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(COC(=O)C(=O)OCc2ccccc2)c1.

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

The InChIKey is GXBSXPXXCTXXKL-OVQFAYHDSA-N. The full InChI is InChI=1S/C38H46N2O17/c41-28(12-14-40-29(42)10-11-30(40)43)39-13-16-52-18-20-53-19-17-51-15-4-7-24-8-9-27(56-38-33(46)31(44)32(45)34(57-38)35(47)48)26(21-24)23-55-37(50)36(49)54-22-25-5-2-1-3-6-25/h1-3,5-6,8-11,21,31-34,38,44-46H,4,7,12-20,22-23H2,(H,39,41)(H,47,48)/t31-,32-,33+,34-,38+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 802.78 g/mol, XLogP of -0.84, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-[(2-oxo-2-phenylmethoxyacetyl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146490309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).