4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

C66H78F2N6O16 — CID 78324629

About 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate

4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (PubChem CID 78324629) has the molecular formula C66H78F2N6O16 and a molecular weight of 1249.37 g/mol. Its IUPAC name is 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• PubChem CID: 78324629
• Molecular Formula: C66H78F2N6O16
• Molecular Weight: 1249.37 g/mol
• Exact Mass: 1248.54
• IUPAC Name: 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
• SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(COC(=O)c3cn(C4CC4)c4c(OC)c(N5CCNC(C)C5)c(F)cc4c3=O)OC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)cn(C3CC3)c12
• InChI: InChI=1S/C66H78F2N6O16/c1-34-27-71(21-19-69-34)56-47(67)24-42-54(60(56)85-5)73(37-8-9-37)29-44(58(42)80)62(82)88-31-40(32-89-63(83)45-30-74(38-10-11-38)55-43(59(45)81)25-48(68)57(61(55)86-6)72-22-20-70-35(2)28-72)90-52(79)14-13-51(78)87-33-50(77)66(84)18-16-46-41-12-7-36-23-39(75)15-17-64(36,3)53(41)49(76)26-65(46,66)4/h15,17,23-25,29-30,34-35,37-38,40-41,46,49,53,69-70,76,84H,7-14,16,18-22,26-28,31-33H2,1-6H3/t34?,35?,40?,41-,46-,49-,53+,64-,65-,66-/m0/s1
• InChIKey: PDVGIRGMCTZKHA-AVQCLWNTSA-N
• XLogP: 5.71
• TPSA: 272.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.37
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The IUPAC name of 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate (CID 78324629) is 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate.

What is the SMILES notation for 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The canonical SMILES for 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(COC(=O)c3cn(C4CC4)c4c(OC)c(N5CCNC(C)C5)c(F)cc4c3=O)OC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)cn(C3CC3)c12.

What is the InChIKey of 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

The InChIKey is PDVGIRGMCTZKHA-AVQCLWNTSA-N. The full InChI is InChI=1S/C66H78F2N6O16/c1-34-27-71(21-19-69-34)56-47(67)24-42-54(60(56)85-5)73(37-8-9-37)29-44(58(42)80)62(82)88-31-40(32-89-63(83)45-30-74(38-10-11-38)55-43(59(45)81)25-48(68)57(61(55)86-6)72-22-20-70-35(2)28-72)90-52(79)14-13-51(78)87-33-50(77)66(84)18-16-46-41-12-7-36-23-39(75)15-17-64(36,3)53(41)49(76)26-65(46,66)4/h15,17,23-25,29-30,34-35,37-38,40-41,46,49,53,69-70,76,84H,7-14,16,18-22,26-28,31-33H2,1-6H3/t34?,35?,40?,41-,46-,49-,53+,64-,65-,66-/m0/s1.

What are the key properties of 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate?

4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate has a molecular weight of 1249.37 g/mol, XLogP of 5.71, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[1,3-bis[[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy]propan-2-yl] 1-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 78324629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).