[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C48H53F2N3O9 — CID 78323287

About [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 78323287) has the molecular formula C48H53F2N3O9 and a molecular weight of 853.96 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 78323287
• Molecular Formula: C48H53F2N3O9
• Molecular Weight: 853.96 g/mol
• Exact Mass: 853.37
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)[C@@]3(OC(=O)Cc4ccccc4)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cn(C3CC3)c12
• InChI: InChI=1S/C48H53F2N3O9/c1-27-24-52(19-18-51-27)41-36(49)22-32-40(43(41)60-4)53(30-11-12-30)25-33(42(32)58)44(59)61-26-38(56)47(62-39(57)20-28-8-6-5-7-9-28)17-15-34-35-13-10-29-21-31(54)14-16-45(29,2)48(35,50)37(55)23-46(34,47)3/h5-9,14,16,21-22,25,27,30,34-35,37,51,55H,10-13,15,17-20,23-24,26H2,1-4H3/t27?,34-,35-,37-,45-,46-,47-,48-/m0/s1
• InChIKey: SVIWZDWRWSRJEP-MLFZABCISA-N
• XLogP: 5.90
• TPSA: 153.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.96
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 78323287) is [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)[C@@]3(OC(=O)Cc4ccccc4)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)cn(C3CC3)c12.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The InChIKey is SVIWZDWRWSRJEP-MLFZABCISA-N. The full InChI is InChI=1S/C48H53F2N3O9/c1-27-24-52(19-18-51-27)41-36(49)22-32-40(43(41)60-4)53(30-11-12-30)25-33(42(32)58)44(59)61-26-38(56)47(62-39(57)20-28-8-6-5-7-9-28)17-15-34-35-13-10-29-21-31(54)14-16-45(29,2)48(35,50)37(55)23-46(34,47)3/h5-9,14,16,21-22,25,27,30,34-35,37,51,55H,10-13,15,17-20,23-24,26H2,1-4H3/t27?,34-,35-,37-,45-,46-,47-,48-/m0/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 853.96 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-phenylacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 78323287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).