6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid

C28H36FNO10 — CID 67081208

About 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid

6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid (PubChem CID 67081208) has the molecular formula C28H36FNO10 and a molecular weight of 565.59 g/mol. Its IUPAC name is 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid
• PubChem CID: 67081208
• Molecular Formula: C28H36FNO10
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.23
• IUPAC Name: 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid
• SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CC(CCC(=O)O)O[N+](=O)[O-])O1
• InChI: InChI=1S/C28H36FNO10/c1-24(2)38-22-13-19-18-7-5-15-11-16(31)9-10-25(15,3)27(18,29)21(33)14-26(19,4)28(22,40-24)20(32)12-17(39-30(36)37)6-8-23(34)35/h9-11,17-19,21-22,33H,5-8,12-14H2,1-4H3,(H,34,35)/t17?,18-,19-,21-,22+,25-,26-,27?,28+/m0/s1
• InChIKey: JGFXXSHWYGMDQI-OCQGIYPWSA-N
• XLogP: 3.26
• TPSA: 162.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid?

The IUPAC name of 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid (CID 67081208) is 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid.

What is the SMILES notation for 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid?

The canonical SMILES for 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CC(CCC(=O)O)O[N+](=O)[O-])O1.

What is the InChIKey of 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid?

The InChIKey is JGFXXSHWYGMDQI-OCQGIYPWSA-N. The full InChI is InChI=1S/C28H36FNO10/c1-24(2)38-22-13-19-18-7-5-15-11-16(31)9-10-25(15,3)27(18,29)21(33)14-26(19,4)28(22,40-24)20(32)12-17(39-30(36)37)6-8-23(34)35/h9-11,17-19,21-22,33H,5-8,12-14H2,1-4H3,(H,34,35)/t17?,18-,19-,21-,22+,25-,26-,27?,28+/m0/s1.

What are the key properties of 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid?

6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid has a molecular weight of 565.59 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,2S,4R,8S,9S,11S,13S)-12-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]-4-nitrooxy-6-oxohexanoic acid is sourced from PubChem (CID 67081208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).