[2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate

C33H45FN2O11 — CID 25269896

About [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate

[2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate (PubChem CID 25269896) has the molecular formula C33H45FN2O11 and a molecular weight of 664.72 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
• PubChem CID: 25269896
• Molecular Formula: C33H45FN2O11
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.30
• IUPAC Name: [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
• SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)CCNC(=O)CCCCCO[N+](=O)[O-])O1
• InChI: InChI=1S/C33H45FN2O11/c1-30(2)46-26-16-21-20-15-23(34)22-14-19(37)9-11-31(22,3)29(20)24(38)17-32(21,4)33(26,47-30)25(39)18-44-28(41)10-12-35-27(40)8-6-5-7-13-45-36(42)43/h9,11,14,20-21,23-24,26,29,38H,5-8,10,12-13,15-18H2,1-4H3,(H,35,40)/t20-,21-,23-,24-,26+,29+,31-,32-,33-/m0/s1
• InChIKey: BKNIXXKAUQYRJE-RCEBVPOXSA-N
• XLogP: 3.10
• TPSA: 180.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The IUPAC name of [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate (CID 25269896) is [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate.

What is the SMILES notation for [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The canonical SMILES for [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)CCNC(=O)CCCCCO[N+](=O)[O-])O1.

What is the InChIKey of [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The InChIKey is BKNIXXKAUQYRJE-RCEBVPOXSA-N. The full InChI is InChI=1S/C33H45FN2O11/c1-30(2)46-26-16-21-20-15-23(34)22-14-19(37)9-11-31(22,3)29(20)24(38)17-32(21,4)33(26,47-30)25(39)18-44-28(41)10-12-35-27(40)8-6-5-7-13-45-36(42)43/h9,11,14,20-21,23-24,26,29,38H,5-8,10,12-13,15-18H2,1-4H3,(H,35,40)/t20-,21-,23-,24-,26+,29+,31-,32-,33-/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

[2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate has a molecular weight of 664.72 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8R,9S,11S,12S,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-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate is sourced from PubChem (CID 25269896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).