(3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione

C28H37NO13 — CID 102365443

About (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione

(3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione (PubChem CID 102365443) has the molecular formula C28H37NO13 and a molecular weight of 595.60 g/mol. Its IUPAC name is (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione.

Molecular Properties

• Compound Name: (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
• PubChem CID: 102365443
• Molecular Formula: C28H37NO13
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.23
• IUPAC Name: (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
• SMILES: CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C
• InChI: InChI=1S/C28H37NO13/c1-11(5-6-14(31)17-15(32)8-29-25(17)37)7-12(2)22-13(3)23-21(36)24-28(42-24,27(4,40-22)41-23)10-38-26-20(35)19(34)18(33)16(9-30)39-26/h5-7,12-13,16,18-20,22-24,26,30-31,33-35H,8-10H2,1-4H3,(H,29,37)/b6-5+,11-7+,17-14+/t12-,13-,16-,18-,19+,20-,22-,23+,24+,26+,27+,28+/m1/s1
• InChIKey: UKLSTQPAVDTCDY-VPINPCPCSA-N
• XLogP: -1.69
• TPSA: 213.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione?

The IUPAC name of (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione (CID 102365443) is (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione.

What is the SMILES notation for (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione?

The canonical SMILES for (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione is CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C.

What is the InChIKey of (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione?

The InChIKey is UKLSTQPAVDTCDY-VPINPCPCSA-N. The full InChI is InChI=1S/C28H37NO13/c1-11(5-6-14(31)17-15(32)8-29-25(17)37)7-12(2)22-13(3)23-21(36)24-28(42-24,27(4,40-22)41-23)10-38-26-20(35)19(34)18(33)16(9-30)39-26/h5-7,12-13,16,18-20,22-24,26,30-31,33-35H,8-10H2,1-4H3,(H,29,37)/b6-5+,11-7+,17-14+/t12-,13-,16-,18-,19+,20-,22-,23+,24+,26+,27+,28+/m1/s1.

What are the key properties of (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione?

(3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione has a molecular weight of 595.60 g/mol, XLogP of -1.69, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 102365443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).