[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate

C41H45N6O8+ — CID 163158964

About [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate (PubChem CID 163158964) has the molecular formula C41H45N6O8+ and a molecular weight of 749.85 g/mol. Its IUPAC name is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate
• PubChem CID: 163158964
• Molecular Formula: C41H45N6O8+
• Molecular Weight: 749.85 g/mol
• Exact Mass: 749.33
• IUPAC Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[NH+]4C=C5N=CC=C5C4)c2)c1)C3
• InChI: InChI=1S/C41H44N6O8/c1-22-12-30(49)37-32(52-22)18-31-27(38(37)50)17-34(40(2,3)54-31)53-39(51)41(9-4-5-11-48)33(55-41)7-6-23-13-28(46-35(42)14-23)25-15-26(45-36(43)16-25)20-47-19-24-8-10-44-29(24)21-47/h8,10,12-16,18,21,33-34,48,50H,4-7,9,11,17,19-20H2,1-3H3,(H2,42,46)(H2,43,45)/p+1/t33-,34-,41-/m1/s1
• InChIKey: QGPRZUZVVGXSEB-YFVDURBRSA-O
• XLogP: 3.24
• TPSA: 213.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.85
LogP ≤ 5	3.24
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate?

The IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate (CID 163158964) is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate.

What is the SMILES notation for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate?

The canonical SMILES for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[NH+]4C=C5N=CC=C5C4)c2)c1)C3.

What is the InChIKey of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate?

The InChIKey is QGPRZUZVVGXSEB-YFVDURBRSA-O. The full InChI is InChI=1S/C41H44N6O8/c1-22-12-30(49)37-32(52-22)18-31-27(38(37)50)17-34(40(2,3)54-31)53-39(51)41(9-4-5-11-48)33(55-41)7-6-23-13-28(46-35(42)14-23)25-15-26(45-36(43)16-25)20-47-19-24-8-10-44-29(24)21-47/h8,10,12-16,18,21,33-34,48,50H,4-7,9,11,17,19-20H2,1-3H3,(H2,42,46)(H2,43,45)/p+1/t33-,34-,41-/m1/s1.

What are the key properties of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate?

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate has a molecular weight of 749.85 g/mol, XLogP of 3.24, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-(4-hydroxybutyl)oxirane-2-carboxylate is sourced from PubChem (CID 163158964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).