[1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate

C52H65F2N3O13 — CID 90395082

About [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate

[1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate (PubChem CID 90395082) has the molecular formula C52H65F2N3O13 and a molecular weight of 978.10 g/mol. Its IUPAC name is [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate
• PubChem CID: 90395082
• Molecular Formula: C52H65F2N3O13
• Molecular Weight: 978.10 g/mol
• Exact Mass: 977.45
• IUPAC Name: [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CCN(C(=O)OC(C)OC(C)=O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]34OC(C)(C)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)c(C)n(C3CC3)c12
• InChI: InChI=1S/C52H65F2N3O13/c1-25-24-55(19-20-56(25)46(64)67-29(5)66-28(4)58)41-39(53)26(2)37-40(43(41)65-12)57(31-14-15-31)27(3)38(42(37)61)44(62)69-47(6,7)45(63)52-36(68-48(8,9)70-52)22-34-33-16-13-30-21-32(59)17-18-49(30,10)51(33,54)35(60)23-50(34,52)11/h17-18,21,25,29,31,33-36,60H,13-16,19-20,22-24H2,1-12H3/t25?,29?,33-,34-,35-,36+,49-,50-,51-,52-/m0/s1
• InChIKey: IFBSXBWVJIMTLE-NRMSFSHOSA-N
• XLogP: 7.03
• TPSA: 189.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.10
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate?

The IUPAC name of [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate (CID 90395082) is [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate is COc1c(N2CCN(C(=O)OC(C)OC(C)=O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)OC(C)(C)C(=O)[C@@]34OC(C)(C)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)c(C)n(C3CC3)c12.

What is the InChIKey of [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate?

The InChIKey is IFBSXBWVJIMTLE-NRMSFSHOSA-N. The full InChI is InChI=1S/C52H65F2N3O13/c1-25-24-55(19-20-56(25)46(64)67-29(5)66-28(4)58)41-39(53)26(2)37-40(43(41)65-12)57(31-14-15-31)27(3)38(42(37)61)44(62)69-47(6,7)45(63)52-36(68-48(8,9)70-52)22-34-33-16-13-30-21-32(59)17-18-49(30,10)51(33,54)35(60)23-50(34,52)11/h17-18,21,25,29,31,33-36,60H,13-16,19-20,22-24H2,1-12H3/t25?,29?,33-,34-,35-,36+,49-,50-,51-,52-/m0/s1.

What are the key properties of [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate?

[1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 978.10 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,2S,4R,8S,9S,11S,12R,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]-2-methyl-1-oxopropan-2-yl] 7-[4-(1-acetyloxyethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90395082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).