(2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H43N3O13 — CID 121386791

About (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 121386791) has the molecular formula C33H43N3O13 and a molecular weight of 689.72 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 121386791
• Molecular Formula: C33H43N3O13
• Molecular Weight: 689.72 g/mol
• Exact Mass: 689.28
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C33H43N3O13/c1-33(2,3)32(46)47-17-7-8-19-10-11-21(48-31-28(43)26(41)27(42)29(49-31)30(44)45)20(18-19)35-23(38)14-15-34-22(37)9-5-4-6-16-36-24(39)12-13-25(36)40/h7-8,10-13,18,26-29,31,41-43H,4-6,9,14-17H2,1-3H3,(H,34,37)(H,35,38)(H,44,45)/b8-7+/t26-,27-,28+,29-,31+/m0/s1
• InChIKey: JYVQFOQPLPQVNY-WYCUQSSRSA-N
• XLogP: 0.49
• TPSA: 238.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.72
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 121386791) is (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is JYVQFOQPLPQVNY-WYCUQSSRSA-N. The full InChI is InChI=1S/C33H43N3O13/c1-33(2,3)32(46)47-17-7-8-19-10-11-21(48-31-28(43)26(41)27(42)29(49-31)30(44)45)20(18-19)35-23(38)14-15-34-22(37)9-5-4-6-16-36-24(39)12-13-25(36)40/h7-8,10-13,18,26-29,31,41-43H,4-6,9,14-17H2,1-3H3,(H,34,37)(H,35,38)(H,44,45)/b8-7+/t26-,27-,28+,29-,31+/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 689.72 g/mol, XLogP of 0.49, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121386791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).