4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid

C34H45FN2O13 — CID 25259685

About 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid

4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid (PubChem CID 25259685) has the molecular formula C34H45FN2O13 and a molecular weight of 708.73 g/mol. Its IUPAC name is 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid
• PubChem CID: 25259685
• Molecular Formula: C34H45FN2O13
• Molecular Weight: 708.73 g/mol
• Exact Mass: 708.29
• IUPAC Name: 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid
• SMILES: CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@@]2(C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O)O1
• InChI: InChI=1S/C34H45FN2O13/c1-31(2)49-26-14-20-19-13-22(35)21-12-18(38)9-10-32(21,3)29(19)24(39)16-33(20,4)34(26,50-31)25(40)17-47-28(42)15-23(30(43)44)36-27(41)8-6-5-7-11-48-37(45)46/h9-10,12,19-20,22-24,26,29,39H,5-8,11,13-17H2,1-4H3,(H,36,41)(H,43,44)/t19?,20?,22-,23?,24?,26+,29?,32-,33-,34-/m0/s1
• InChIKey: WWEHHFHNZGIPNI-IKGBGZCGSA-N
• XLogP: 2.55
• TPSA: 217.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.73
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid (CID 25259685) is 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid is CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@@]2(C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O)O1.

What is the InChIKey of 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The InChIKey is WWEHHFHNZGIPNI-IKGBGZCGSA-N. The full InChI is InChI=1S/C34H45FN2O13/c1-31(2)49-26-14-20-19-13-22(35)21-12-18(38)9-10-32(21,3)29(19)24(39)16-33(20,4)34(26,50-31)25(40)17-47-28(42)15-23(30(43)44)36-27(41)8-6-5-7-11-48-37(45)46/h9-10,12,19-20,22-24,26,29,39H,5-8,11,13-17H2,1-4H3,(H,36,41)(H,43,44)/t19?,20?,22-,23?,24?,26+,29?,32-,33-,34-/m0/s1.

What are the key properties of 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid has a molecular weight of 708.73 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4R,8R,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 25259685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).