[(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate

C35H44N4O12 — CID 58777328

About [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate

[(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate (PubChem CID 58777328) has the molecular formula C35H44N4O12 and a molecular weight of 712.75 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate
• PubChem CID: 58777328
• Molecular Formula: C35H44N4O12
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.30
• IUPAC Name: [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate
• SMILES: CCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@@H]3OC4(CCCC4)O[C@H]23)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C35H44N4O12/c1-3-4-5-9-14-24(41)47-29-26(45-2)27(48-32(29)39-18-15-23(40)38-34(39)44)28(30(36)42)49-33-25-21(50-35(51-25)16-10-11-17-35)19-22(46-33)31(43)37-20-12-7-6-8-13-20/h6-8,12-13,15,18-19,21,25-29,32-33H,3-5,9-11,14,16-17H2,1-2H3,(H2,36,42)(H,37,43)(H,38,40,44)/t21-,25-,26+,27-,28+,29+,32+,33+/m0/s1
• InChIKey: NFVMLMUEBHGESI-RJIQWPOASA-N
• XLogP: 2.13
• TPSA: 208.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate?

The IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate (CID 58777328) is [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate is CCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@@H]3OC4(CCCC4)O[C@H]23)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate?

The InChIKey is NFVMLMUEBHGESI-RJIQWPOASA-N. The full InChI is InChI=1S/C35H44N4O12/c1-3-4-5-9-14-24(41)47-29-26(45-2)27(48-32(29)39-18-15-23(40)38-34(39)44)28(30(36)42)49-33-25-21(50-35(51-25)16-10-11-17-35)19-22(46-33)31(43)37-20-12-7-6-8-13-20/h6-8,12-13,15,18-19,21,25-29,32-33H,3-5,9-11,14,16-17H2,1-2H3,(H2,36,42)(H,37,43)(H,38,40,44)/t21-,25-,26+,27-,28+,29+,32+,33+/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate?

[(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate has a molecular weight of 712.75 g/mol, XLogP of 2.13, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[(1R)-1-[(3aS,4S,7aS)-6-(phenylcarbamoyl)spiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclopentane]-4-yl]oxy-2-amino-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] heptanoate is sourced from PubChem (CID 58777328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).