[2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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

C43H51F2N3O9 — CID 90388407

About [2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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 90388407) has the molecular formula C43H51F2N3O9 and a molecular weight of 791.89 g/mol. Its IUPAC name is [2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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: 90388407
• Molecular Formula: C43H51F2N3O9
• Molecular Weight: 791.89 g/mol
• Exact Mass: 791.36
• IUPAC Name: [2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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(C)=O)[C@H](C)C[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/C43H51F2N3O9/c1-22-15-31-30-10-7-25-16-27(50)11-12-40(25,4)42(30,45)33(51)18-41(31,5)43(22,57-24(3)49)34(52)21-56-39(54)29-20-48(26-8-9-26)35-28(37(29)53)17-32(44)36(38(35)55-6)47-14-13-46-23(2)19-47/h11-12,16-17,20,22-23,26,30-31,33,46,51H,7-10,13-15,18-19,21H2,1-6H3/t22-,23?,30-,31-,33-,40-,41-,42-,43-/m1/s1
• InChIKey: YPUORKIBKZZTNW-FTBSQAEJSA-N
• XLogP: 4.93
• TPSA: 153.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.89
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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 90388407) is [2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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(C)=O)[C@H](C)C[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-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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 YPUORKIBKZZTNW-FTBSQAEJSA-N. The full InChI is InChI=1S/C43H51F2N3O9/c1-22-15-31-30-10-7-25-16-27(50)11-12-40(25,4)42(30,45)33(51)18-41(31,5)43(22,57-24(3)49)34(52)21-56-39(54)29-20-48(26-8-9-26)35-28(37(29)53)17-32(44)36(38(35)55-6)47-14-13-46-23(2)19-47/h11-12,16-17,20,22-23,26,30-31,33,46,51H,7-10,13-15,18-19,21H2,1-6H3/t22-,23?,30-,31-,33-,40-,41-,42-,43-/m1/s1.

What are the key properties of [2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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 791.89 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8R,9S,10R,11R,13R,14R,16R,17S)-17-acetyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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 90388407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).